31 results match your criteria Chinese Journal Of Structural Chemistry[Journal]

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A one-dimensional manganese(III)-porphyrin coordination polymer: crystal structure and photophysical properties.

Authors:
Wen Tong Chen

Acta Crystallogr C Struct Chem 2020 May 8;76(Pt 5):375-380. Epub 2020 Apr 8.

Institute of Applied Chemistry, School of Chemistry and Chemical Engineering, Jiangxi Province Key Laboratory of Coordination Chemistry, Jinggangshan University, Ji'an, Jiangxi 343009, People's Republic of China.

A novel manganese(III)-porphyrin complex, namely, catena-poly[[chloridomanganese(III)]-μ-5,10,15,20-tetrakis(pyridin-3-yl)-21H,23H-porphinato(2-)-κN,N,N,N:N], [MnCl(CHN)], 1, was prepared by the hydrothermal reaction of manganese chloride with 5,10,15,20-tetrakis(pyridin-3-yl)-21H,23H-porphine. The crystal structure was determined by single-crystal X-ray diffraction. The porphyrin macrocycle exhibits a saddle-like distortion geometry. Read More

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http://dx.doi.org/10.1107/S2053229620004350DOI Listing

Characterization, crystal structure and cytotoxic activity of a rare iridoid glycoside from Lonicera saccata.

Acta Crystallogr C Struct Chem 2020 03 18;76(Pt 3):269-275. Epub 2020 Feb 18.

School of Pharmacy, The Key Laboratory of Prescription Effect and Clinical Evaluation of State Administration of Traditional Chinese Medicine of China, Binzhou Medical University, Guanhai Road 346#, Yantai, Shandong 264003, People's Republic of China.

A new iridoid glycoside, methyl (3R,4R,4aS,7S,7aR)-3-hydroxy-7-methyl-5-oxooctahydrocyclopenta[c]pyran-4-carboxylate-3-O-β-D-(1'S,2'R,3'S,4'S,5'R)-glucopyranoside, named loniceroside A, CHO, (1), was obtained from the aerial parts of Lonicera saccata. Its structure was established based on an analysis of spectroscopic data, including 1D NMR, 2D NMR and HRESIMS, and the configurations of the chiral C atoms were determined by X-ray crystallographic analysis. The single-crystal structure reveals that the cyclopenta[c]pyran scaffold is formed from a five-membered ring and a chair-like six-membered ring connected through two bridgehead chiral C atoms. Read More

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http://dx.doi.org/10.1107/S2053229620001977DOI Listing

Structure and photophysical and electrochemical properties of a copper porphyrin complex with a three-dimensional framework.

Authors:
Wen Tong Chen

Acta Crystallogr C Struct Chem 2020 02 16;76(Pt 2):133-138. Epub 2020 Jan 16.

Institute of Applied Chemistry, School of Chemistry and Chemical Engineering, Jiangxi Province Key Laboratory of Coordination Chemistry, Jinggangshan University, Ji'an, Jiangxi 343009, People's Republic of China.

Porphyrins and metalloporphyrins can generally show attractive structural motifs and interesting properties. A new copper porphyrin, namely poly[[μ-chlorido-[μ-5,10,15,20-tetrakis(pyridin-4-yl)-21H,23H-porphine]tricopper(I)] [aquadichloridocopper(II)]], {[Cu(CHN)Cl][CuCl(HO)]} (1), was synthesized by the self-assembly of copper chloride with 5,10,15,20-tetrakis(pyridin-4-yl)-21H,23H-porphine under solvothermal conditions. The structure of this copper porphyrin was characterized by single-crystal X-ray crystallography and elemental analysis. Read More

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http://dx.doi.org/10.1107/S2053229619017273DOI Listing
February 2020

Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac.

Acta Crystallogr C Struct Chem 2019 12 25;75(Pt 12):1644-1651. Epub 2019 Nov 25.

Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, People's Republic of China.

A multicomponent pharmaceutical salt formed by the isoquinoline alkaloid berberine (5,6-dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, BBR) and the nonsteroidal anti-inflammatory drug diclofenac {2-[2-(2,6-dichloroanilino)phenyl]acetic acid, DIC} was discovered. Five solvates of the pharmaceutical salt form were obtained by solid-form screening. These five multicomponent solvates are the dihydrate (BBR-DIC·2HO or CHNO·CHClNO·2HO), the dichloromethane hemisolvate dihydrate (BBR-DIC·0. Read More

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http://dx.doi.org/10.1107/S2053229619015432DOI Listing
December 2019

A highly efficient antioxidant based on boron and a Schiff base bridged phenolic diphenylamine: synthesis, crystal structure and thermal and antioxidant properties.

Acta Crystallogr C Struct Chem 2019 09 16;75(Pt 9):1274-1279. Epub 2019 Aug 16.

Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, No. 1219 Zhongguan West Road, Ningbo City, Zhejiang Province 315201, People's Republic of China.

Antioxidants can effectively protect vegetable-oil-based lubricants against oxidative degradation and prolong their service life. A novel compound, (E)-4-({3,5-di-tert-butyl-2-[(diphenylboranyl)oxy]benzylidene}amino)-N-phenylaniline (BSPD) or {2-[(4-anilinophenyl)iminomethyl-κN]-4,6-di-tert-butylphenolato-κO}diphenylboron, CHBNO, was synthesized by a one-pot reaction of the Schiff base bridged phenolic diphenylamine 2,4-di-tert-butyl-6-{N-[4-(phenylamino)phenyl]carboximidoyl}phenol (SPD) with phenylboronic acid. The corresponding single-crystal X-ray study revealed that the B atom in BSPD has a typical tetrahedral geometry, and the N,O-chelated six-membered ring adopts a chair conformation. Read More

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http://dx.doi.org/10.1107/S2053229619011331DOI Listing
September 2019

Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine derivatives.

Acta Crystallogr C Struct Chem 2019 08 26;75(Pt 8):1157-1165. Epub 2019 Jul 26.

School of Pharmacy, The Key Laboratory of Prescription Effect and Clinical Evaluation of State Administration of Traditional Chinese Medicine of China, Binzhou Medical University, Guanhai Road 346#, Yantai, Shandong 264003, People's Republic of China.

Two fluorine-substituted 1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine (BQA) derivatives, namely 2-amino-4-(2-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-3-ium chloride, (8), and 2-amino-4-(4-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-3-ium chloride, (9), both CHFNO·Cl, were generated by Michael addition reactions between guanidine hydrochloride and the α,β-unsaturated ketones (E)-2-(2-fluorobenzylidene)-7-methoxy-3,4-dihydronaphthalen-1(2H)-one, CHFO, (6), and (E)-2-(4-fluorobenzylidene)-7-methoxy-3,4-dihydronaphthalen-1(2H)-one, (7). Because both sides of α,β-unsaturated ketones (6) or (7) can be attacked by guanidine, we obtained a pair of isomers in (8) and (9). Single-crystal X-ray diffraction indicates that each isomer has a chiral C atom and both (8) and (9) crystallize in the achiral space group P2/c. Read More

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http://dx.doi.org/10.1107/S2053229619010118DOI Listing

Structural characterization and photochromic behaviour of a novel compound based on a π-acidic naphthalene diimide derivative and a double hydroxide-bridged dinuclear Al aqua ion cluster.

Acta Crystallogr C Struct Chem 2019 08 12;75(Pt 8):1128-1133. Epub 2019 Jul 12.

Key Laboratory of Design and Assembly of Functional Nanostructures, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China.

Noncovalent interactions, such as π-π stacking interactions, C-H... Read More

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http://scripts.iucr.org/cgi-bin/paper?S2053229619009872
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http://dx.doi.org/10.1107/S2053229619009872DOI Listing
August 2019
1 Read

Macozinone: revised synthesis and crystal structure of a promising new drug for treating drug-sensitive and drug-resistant tuberculosis.

Acta Crystallogr C Struct Chem 2019 08 5;75(Pt 8):1031-1035. Epub 2019 Jul 5.

State Key Laboratory of Bioactive Substances and Function of Natural Medicine, Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100050, People's Republic of China.

Mycobacterium tuberculosis (Mtb), the principal etiological agent of tuberculosis (TB), infects over one-quarter of humanity and is now the leading cause of infectious disease mortality by a single pathogen. Macozinone {2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, CHFNOS} is a promising new drug for treating drug-sensitive and drug-resistant TB that has successfully completed phase I clinical trials. We report the complete spectroscopic and structural characterization by H NMR, C NMR, HRMS, IR, and X-ray crystallography. Read More

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http://scripts.iucr.org/cgi-bin/paper?S2053229619009185
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http://dx.doi.org/10.1107/S2053229619009185DOI Listing
August 2019
5 Reads

Synthesis, crystal structure and biological properties of Cd and Zn coordination polymers based on a flexible tripodal ligand.

Acta Crystallogr C Struct Chem 2019 Jul 27;75(Pt 7):1002-1010. Epub 2019 Jun 27.

College of Pharmacy, Henan University of Chinese Medicine, Zhengzhou, Henan 450046, People's Republic of China.

Two new coordination polymers, namely poly[[hexathiocyanatotetrakis{μ-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}tricadmium(II)] 3.5-hydrate], {[Cd(SCN)(CHN)]·3.5HO} (1), and poly[[hexathiocyanatotetrakis{μ-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}trizinc(II)] 3. Read More

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http://dx.doi.org/10.1107/S2053229619008714DOI Listing
July 2019
1 Read

Effects of two benzenedicarboxylic acids on the construction of Cd coordination polymers incorporating a flexible N-donor ligand.

Acta Crystallogr C Struct Chem 2019 Jun 15;75(Pt 6):643-649. Epub 2019 May 15.

Pharmacy College, Henan University of Chinese Medicine, 450046 Zhengzhou, Henan, People's Republic of China.

Compared with the monomorphic type of ligand, combining mixed ligands in one coordination polymer offers greater tunability of the structural framework. Employment of N-heterocyclic ligands and aromatic polycarboxylates is an effective approach for the construction of metal-organic frameworks (MOFs). Two new coordination polymers incorporating both 2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole (imb) and benzenedicarboxylic acid isomers, namely, catena-poly[[[di-μ-chlorido-bis[(2-carboxybenzoato-κO,O)cadmium(II)]]-bis{μ-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole-κN:N'}] dihydrate], {[Cd(CHO)Cl(CHN)]·HO}, (I), and poly[[aqua(μ-benzene-1,3-dicarboxylato-κO,O:O){μ-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole-κN:N'}cadmium(II)] dihydrate], {[Cd(CHO)(CHN)(HO)]·2HO}, (II), have been prepared and structurally characterized by single-crystal X-ray diffraction. Read More

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http://dx.doi.org/10.1107/S2053229619005758DOI Listing
June 2019
3 Reads

Two new cobalt(II) rhodamine 6G hydrazone complexes: structure, fluorescence and magnetism.

Acta Crystallogr C Struct Chem 2018 12 13;74(Pt 12):1622-1628. Epub 2018 Nov 13.

Department of Chemistry, Tsinghua University, Beijing 100084, People's Republic of China.

Two new Co complexes, namely bis{N-[(6-bromopyridin-2-yl)methylidene]-2-[6-ethylamino-3-(ethyliminiumyl)-2,7-dimethyl-3H-xanthen-9-yl]benzene-1-carbohydrazonate}cobalt(II) bis(perchlorate)-dichloromethane-methanol (1/1/2), [Co(CHBrNO)](ClO)·CHCl·2CHOH or [Co(L)](ClO)·CHCl·2CHOH, (1), and the bis(tetrafluoridoborate) salt, [Co(CHBrNO)](BF)·CHCl·2CHOH or [Co(L)](BF)·CHCl·2CHOH, (2) (L is commonly 6-bromopyridine-2-carbaldehyde rhodamine 6G hydrazone), have been successfully constructed and characterized. The crystal structure analysis revealed that complexes (1) and (2) are mononuclear and have a CoNO distorted octahedral structure. The large π-conjugated xanthene moiety of the L ligand causes strong intermolecular π-π stacking interactions, yielding a supramolecular one-dimensional chain. Read More

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http://dx.doi.org/10.1107/S2053229618015541DOI Listing
December 2018
25 Reads

Purification, characterization, crystal structure and NO production inhibitory activity of three new sesquiterpenoids from homalomena occulta.

Acta Crystallogr C Struct Chem 2018 11 23;74(Pt 11):1440-1446. Epub 2018 Oct 23.

School of Pharmacy, The Key Laboratory of Prescription Effect and Clinical Evaluation of State Administration of Traditional Chinese Medicine of China, Binzhou Medical University, Guanhai Road 346#, Yantai, Shandong 264003, People's Republic of China.

Two new isodaucane-type sesquiterpenoids, namely (1R,4S,5S,6R,7S,10R)-isodauc-6,7,10-triol, CHO, (1), and (1R,4S,5S,6S,7S,10R)-isodauc-6,7,10-triol, (2), and a new eudesmane-type sesquiterpenoid, 1β,4β,5α-trihydroxyeudesmane, (3), were obtained from the rhizomes of homalomena occulta with the aid of column chromatography. Their structures were elucidated based on extensive spectroscopic analyses, including 1D NMR, 2D NMR and HRESIMS. The structure of (1) was confirmed by single-crystal X-ray diffraction and the absolute configuration was assigned with respect to that of the precursor. Read More

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http://scripts.iucr.org/cgi-bin/paper?S2053229618013815
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http://dx.doi.org/10.1107/S2053229618013815DOI Listing
November 2018
27 Reads

Synthesis and structural characterization of a dumbbell-like phenylphosphonate-stabilized Ti-oxide cluster.

Acta Crystallogr C Struct Chem 2018 Nov 16;74(Pt 11):1248-1251. Epub 2018 Oct 16.

State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, People's Republic of China.

In recent years, crystalline polyoxotitanium clusters (PTCs) have attracted increasing attention as a new kind of promising crystalline material. In this work, a PTC stabilized by phenylphosphonate ligands, i.e. Read More

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http://scripts.iucr.org/cgi-bin/paper?S2053229618010707
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http://dx.doi.org/10.1107/S2053229618010707DOI Listing
November 2018
24 Reads

Recent advances of polyoxometalate-catalyzed selective oxidation based on structural classification.

Acta Crystallogr C Struct Chem 2018 Nov 17;74(Pt 11):1182-1201. Epub 2018 Oct 17.

State Key Laboratory for Oxo Synthesis and Selective Oxidation, Suzhou Research Institute of LICP, Lanzhou Institute of Chemical Physics (LICP), Chinese Academy of Sciences, Lanzhou 730000, People's Republic of China.

The structural diversity and tenability observed in POMs has encouraged extensive investigations into their catalytic activity. Based on the structural classification of POMs, this review summarizes recent advances relating to POM-catalyzed selective oxidation and places most emphasis on dynamic developments from 2015 onwards. Work which contributes to comparing the catalytic performance of POMs with delicate structural differences (e. Read More

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http://dx.doi.org/10.1107/S2053229618010902DOI Listing
November 2018
3 Reads

A new one-dimensional Cd coordination polymer incorporating 2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylate).

Acta Crystallogr C Struct Chem 2018 10 13;74(Pt 10):1128-1132. Epub 2018 Sep 13.

Pharmacy College, Henan University of Chinese Medicine, 450046 Zhengzhou, Henan, People's Republic of China.

Imidazole-4,5-dicarboxylic acid (HIDC) and its derivatives are widely used in the preparation of new coordination polymers owing to their versatile bridging coordination modes and potential hydrogen-bonding donors and acceptors. A new one-dimensional coordination polymer, namely catena-poly[[diaquacadmium(II)]-μ-2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylato)], [Cd(CHNO)(HO)] or [Cd(HPhbidc)(HO)], has been synthesized by the reaction of Cd(OAc)·2HO (OAc is acetate) with 2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylic acid) (HPhbidc) under solvothermal conditions. In the polymer, one type of Cd ion (Cd1) is six-coordinated by two N atoms and two O atoms from one HPhbidc ligand and by two O atoms from two water molecules, forming a significantly distorted octahedral CdNO coordination geometry. Read More

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http://dx.doi.org/10.1107/S2053229618012603DOI Listing
October 2018
11 Reads

A thermally stable three-dimensional cobalt(II) coordination polymer based on the V-shaped ligand 4-(4-carboxyphenoxy)isophthalate.

Acta Crystallogr C Struct Chem 2018 09 21;74(Pt 9):1032-1037. Epub 2018 Aug 21.

Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China.

A new cobalt(II) coordination polymer (CP), poly[[bis[μ-4-(4-carboxylatophenoxy)benzene-1,3-dicarboxylato-κO:O:O:O:O:O]bis(1,10-phenanthroline-κN,N')tricobalt(II)] 0.72-hydrate], {[Co(CHO)(CHN)]·0.72HO}, (I), is constructed from Co ions and 4-(4-carboxyphenoxy)isophthalate (cpoia) and 1,10-phenanthroline (phen) ligands. Read More

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http://dx.doi.org/10.1107/S2053229618011567DOI Listing
September 2018
17 Reads

Composite host lattices of 4,4'-sulfonyldibenzoate water/boric acid in two tetrapropylammonium inclusion compounds.

Acta Crystallogr C Struct Chem 2018 09 21;74(Pt 9):1026-1031. Epub 2018 Aug 21.

Chemistry and Chemical Engineering Department, Northwest Normal University, Lanzhou, Gansu 730070, People's Republic of China.

Two novel inclusion compounds of 4,4'-sulfonyldibenzoate anions and tetrapropylammonium cations with different ancillary molecules of water and boric acid, namely bis(tetrapropylammonium) 4,4'-sulfonyldibenzoate dihydrate, 2CHN·CHOS·HO (1), and bis(tetrapropylammonium) 4,4'-sulfonyldibenzoate bis(boric acid), 2CHN·CHOS·2HBO (2), were prepared and characterized using single-crystal X-ray diffraction. In the two salts, the host 4,4'-sulfonyldibenzoic acid molecules, which are converted to the corresponding anions under basic conditions, can be regarded as proton acceptors which link different proton donors of the ancillary molecules of water or boric acid. In this way, an isolated hydrogen-bonded tetramer is constructed in salt 1 and a ribbon is constructed in salt 2. Read More

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http://dx.doi.org/10.1107/S2053229618011580DOI Listing
September 2018
10 Reads

Novel asymmetric 3,5-bis(arylidene)piperidin-4-one derivatives: synthesis, crystal structures and cytotoxicity.

Acta Crystallogr C Struct Chem 2018 06 8;74(Pt 6):659-665. Epub 2018 May 8.

School of Pharmacy, The Key Laboratory of Prescription Effect and Clinical Evaluation of State Administration of Traditional Chinese Medicine of China, Binzhou Medical University, Yantai 264003, People's Republic of China.

3,5-Bis(arylidene)piperidin-4-one derivatives (BAPs) display good antitumour activity because of their double α,β-unsaturated ketone structural characteristics. Reported BAPs have generally been symmetric and asymmetric BAPs have been little documented. Three asymmetric BAPs, namely (5E)-3-(4-tert-butylbenzylidene)-5-(4-fluorobenzylidene)-1-methylpiperidin-4-one, CHFNO, (5), (5E)-3-(4-tert-butylbenzylidene)-5-(3,5-dimethoxybenzylidene)-1-methylpiperidin-4-one, CHNO, (6), and (5E)-3-{3-[(E)-(2,3-dihydroxybenzylidene)amino]benzylidene}-5-(2-fluorobenzylidene)-1-methylpiperidin-4-one, CHFNO, (12), were generated by Claisen-Schmidt condensation. Read More

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http://dx.doi.org/10.1107/S2053229618006605DOI Listing
June 2018
19 Reads

Isolation, evaluation of bioactivity and structure determination of amethinol A, a prototypic amethane diterpene from Isodon amethystoides bearing a six/five/seven-membered carbon-ring system.

Acta Crystallogr C Struct Chem 2018 05 24;74(Pt 5):635-640. Epub 2018 Apr 24.

School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR, People's Republic of China.

We report the isolation of a novel diterpene, designated as `amethane', from Isodon amethystoides (Lamiaceae). The diterpene [amethinol A; systematic name: (4aR,4bR,7R,10aS)-4b,7-dihydroxy-7-isopropyl-1,1-dimethyl-9-oxododecahydrobenzo[a]azulene-4a(2H)-carboxylic acid], possesses a unique skeleton containing a six/five/seven-membered tricyclic system. Intermolecular O-H. Read More

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http://dx.doi.org/10.1107/S2053229618005740DOI Listing
May 2018
36 Reads

A new two-dimensional managnese(II) coordination polymer constructed by 2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylate).

Acta Crystallogr C Struct Chem 2018 05 18;74(Pt 5):599-603. Epub 2018 Apr 18.

Pharmacy College, Henan University of Chinese Medicine, 450008 Zhengzhou, Henan, People's Republic of China.

In recent years, N-heterocyclic carboxylate ligands have attracted much interest in the preparation of new coordination polymers since they contain N-atom donors, as well as O-atom donors, and have a rich variety of coordination modes which can lead to polymers with intriguing structures and interesting properties. A new two-dimensional coordination polymer, namely poly[[μ-2,2'-(1,2-phenylene)bis(4-carboxy-1H-imidazole-5-carboxylato)-κO,N,N,O:O:O]manganese(II)], [Mn(CHNO)] or [Mn(HPhbidc)], has been synthesized by the reaction of Mn(OAc)·4HO (OAc is acetate) with 2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylic acid) (HPhbidc) under solvothermal conditions. In the polymer, each Mn ion is six-coordinated by two N atoms from one HPhbidc ligand and by four O atoms from three HPhbidc ligands, forming a significantly distorted octahedral MnNO coordination geometry. Read More

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http://dx.doi.org/10.1107/S2053229618005508DOI Listing
May 2018
15 Reads

Synthesis, crystal structure and activity evaluation of novel 3,4-dihydro-1-benzoxepin-5(2H)-one derivatives as protein-tyrosine kinase (PTK) inhibitors.

Acta Crystallogr C Struct Chem 2017 Nov 24;73(Pt 11):1003-1009. Epub 2017 Oct 24.

School of Pharmacy, The Key Laboratory of Prescription Effect and Clinical Evaluation of State Administration of Traditional Chinese Medicine of China, Binzhou Medical University, Yantai 264003, People's Republic of China.

Four new 3,4-dihydro-1-benzoxepin-5(2H)-one derivatives, namely (E)-4-(5-bromo-2-hydroxybenzylidene)-6,8-dimethoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one, (7), (E)-4-[(E)-3-(5-bromo-2-hydroxyphenyl)allylidene]-6,8-dimethoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one, (8), (E)-4-(5-bromo-2-hydroxybenzylidene)-6-hydroxy-8-methoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one, CHBrO, (9), and (E)-4-[(E)-3-(5-bromo-2-hydroxyphenyl)allylidene]-6-hydroxy-8-methoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one, (10), have been synthesized and characterized by FT-IR, NMR and MS. The structure of (9) was confirmed by single-crystal X-ray diffraction. Crystal structure analysis shows that molecules of (9) are connected into a one-dimensional chain in the [010] direction through classical hydrogen bonds and these chains are further extended into a three-dimensional network via C-H. Read More

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http://dx.doi.org/10.1107/S2053229617015145DOI Listing
November 2017
21 Reads

A new two-dimensional Cd coordination polymer based on 2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole and benzene-1,2-dicarboxylate: synthesis, crystal structure and characterization.

Acta Crystallogr C Struct Chem 2017 Oct 29;73(Pt 10):828-832. Epub 2017 Sep 29.

The College of Chemistry and Molecular Engineering, Zhengzhou University, 450001 Zhengzhou, Henan, People's Republic of China.

In the construction of coordination polymers, many factors can influence the formation of the final architectures, such as the nature of the metal centres, the organic ligands and the counter-anions. In the coordination polymer poly[aqua(μ-benzene-1,2-dicarboxylato-κO,O:O,O)[μ-2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole-κN:N]cadmium(II)], [Cd(CHN)(CHO)(HO)] or [Cd(immb)(1,2-bdic)(HO)], each Cd ion is seven-coordinated by two N atoms from two symmetry-related 2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole (immb) ligands, by four O atoms from two symmetry-related benzene-1,2-dicarboxylate (1,2-bdic) ligands and by one water molecule, leading to a CdNO distorted pentagonal bipyramidal coordination environment. The immb and 1,2-bdic ligands bridge Cd ions and form a two-dimensional network structure. Read More

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http://dx.doi.org/10.1107/S2053229617013080DOI Listing
October 2017
42 Reads

Synthesis and characterization of (cryptand-222)potassium (2-methylimidazolato)(meso-tetraphenylporphinato)ferrate(II)-2-methylimidazole-tetrahydrofuran (1/1/2).

Acta Crystallogr C Struct Chem 2017 Sep 8;73(Pt 9):688-691. Epub 2017 Aug 8.

College of Materials Science and Opto-electronic Technology, University of Chinese Academy of Sciences, Yanqi Lake, Huairou District, Beijing, People's Republic of China.

Metalloporphyrin complexes containing an additional imidazole ligand can provide information about the effect of deprotonation or hydrogen bonding on the axial histidine unit in heme proteins. The title high-spin five-coordinate imidazolate-ligated iron(II) porphyrinate, [K(CHNO)][Fe(CHN)(CHN)]·CHN·2CHO, has been synthesized and investigated. The solvated salt crystallizes with one 2-methylimidazole molecule, two tetrahydrofuran solvent molecules and a potassium cation chelated inside a cryptand-222 (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8. Read More

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http://dx.doi.org/10.1107/S2053229617009202DOI Listing
September 2017
4 Reads

A new three-dimensional zinc(II) coordination polymer involving 2-[(1H-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole and benzene-1,4-dicarboxylate ligands.

Acta Crystallogr C Struct Chem 2016 Jul 14;72(Pt 7):530-5. Epub 2016 Jun 14.

The College of Chemistry and Molecular Engineering, Zhengzhou University, 450001 Zhengzhou, Henan, People's Republic of China.

Metal-organic frameworks (MOFs) based on multidentate N-heterocyclic ligands involving imidazole, triazole, tetrazole, benzimidazole, benzotriazole or pyridine present intriguing molecular topologies and have potential applications in ion exchange, magnetism, gas sorption and storage, catalysis, optics and biomedicine. The 2-[(1H-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole (tmb) ligand has four potential N-atom donors and can act in monodentate, chelating, bridging and tridentate coordination modes in the construction of complexes, and can also act as both a hydrogen-bond donor and acceptor. In addition, the tmb ligand can adopt different coordination conformations, resulting in complexes with helical structures due to the presence of the flexible methylene spacer. Read More

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http://scripts.iucr.org/cgi-bin/paper?S2053229616008779
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http://dx.doi.org/10.1107/S2053229616008779DOI Listing
July 2016
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Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate.

Acta Crystallogr C Struct Chem 2016 Apr 10;72(Pt 4):291-6. Epub 2016 Mar 10.

Chemistry Department, Zhejiang University, Hangzhou, Zhejiang 310028, People's Republic of China.

Regorafenib {systematic name: 4-[4-({[4-chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide}, C21H15ClF4N4O3, is a potent anticancer and anti-angiogenic agent that possesses various activities on the VEGFR, PDGFR, raf and/or flt-3 kinase signaling molecules. The compound has been crystallized as polymorphic form I and as the monohydrate, C21H15ClF4N4O3·H2O. The regorafenib molecule consists of biarylurea and pyridine-2-carboxamide units linked by an ether group. Read More

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http://scripts.iucr.org/cgi-bin/paper?S2053229616003727
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http://dx.doi.org/10.1107/S2053229616003727DOI Listing
April 2016
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Structure and magnetic properties of a copper(II) coordination polymer based on azide, pyridine and homophthalic acid.

Acta Crystallogr C Struct Chem 2015 Nov 13;71(Pt 11):969-74. Epub 2015 Oct 13.

State Key Laboratory of Structure Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China.

The azide anion is a short bridging ligand that has been used extensively to construct magnetic coordination polymers, and fundamental magneto-structural correlations have been substantiated by theoretical calculations. The copper(II) coordination polymer poly[bis(μ-azido-κ(2)N(1):N(1))(μ4-homophthalato-κ(4)O:O':O'':O''')bis(pyridine-κN)dicopper(II)], [Cu2(C9H6O4)(N3)2(C5H5N)2]n, was synthesized from homophthalic acid (2-carboxyphenylacetic acid), pyridine and azide (N3(-)) by a hydrothermal reaction. Single-crystal structure analysis indicated that it features a one-dimensional chain structure which is comprised of (μ1,1-N3(-))(μ-syn-syn-COO(-))2- and (μ1,1-N3(-))2-bridged tetranuclear Cu(II) units. Read More

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http://dx.doi.org/10.1107/S2053229615018173DOI Listing
November 2015
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A moderate distortion of the `picket-fence' porphyrin (cryptand-222)potassium chlorido[meso-α,α,α,α-tetrakis(o-pivalamidophenyl)porphyrinato]ferrate(II) n-hexane monosolvate.

Acta Crystallogr C Struct Chem 2015 Oct 18;71(Pt 10):856-9. Epub 2015 Sep 18.

College of Materials Science and Opto-electronic Technology, University of Chinese Academy of Sciences, Yianqi Lake, Huairou District, Beijing 101408, People's Republic of China.

As representative porphyrin model compounds, the structures of `picket-fence' porphyrins have been studied intensively. The title solvated complex salt {systematic name: (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8. Read More

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http://dx.doi.org/10.1107/S2053229615015478DOI Listing
October 2015
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Structural study of a manganese(II) 'picket-fence' porphyrin complex.

Acta Crystallogr C Struct Chem 2015 Jul 13;71(Pt 7):545-8. Epub 2015 Jun 13.

College of Materials Science and Opto-electronic Technology, University of Chinese Academy of Sciences, YianQi Lake, HuaiRou District, Beijing 101408, People's Republic of China.

'Picket-fence' porphyrin compounds are used in the investigation of interactions of hemes with dioxygen, carbon monoxide, nitric monoxide and imidazole ligands. (Cryptand-222)potassium chlorido[meso-tetra(α,α,α,α-o-pivalamidophenyl)porphyrinato]manganese tetrahydrofuran monosolvate (cryptand-222 is 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8. Read More

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http://dx.doi.org/10.1107/S2053229615009304DOI Listing
July 2015
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The antioxidant methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate.

Acta Crystallogr C Struct Chem 2014 Nov 15;70(Pt 11):1050-3. Epub 2014 Oct 15.

Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang 315201, People's Republic of China.

The title compound, C18H28O3, was prepared by the reaction of 2,6-di-tert-butylphenol with methyl acrylate under basic conditions using dimethyl sulfoxide as the promoter. The structure of this antioxidant indicates significant strain between the ortho tert-butyl substituents and the phenolic OH group. In spite of the steric crowding of the OH group, it participates in intermolecular hydrogen bonding with the ester carbonyl O atom. Read More

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http://dx.doi.org/10.1107/S2053229614021445DOI Listing
November 2014
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Computational materials discovery: the case of the W-B system.

Acta Crystallogr C Struct Chem 2014 Feb 31;70(Pt 2):85-103. Epub 2014 Jan 31.

Shenyang National Laboratory for Material Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, Liaoning 110016, People's Republic of China.

By means of variable-compositional evolutionary algorithms, in combination with first-principles calculations, the compositions, structures and mechanical properties of the W-B system have been theoretically investigated. As well as confirming the experimental observations (including their crystal structures) for the four known compounds W2B, WB, WB2 and WB3, the new stable compound W8B7 and two nearly stable compounds, W2B3 and WB4, have also been predicted in the ground state. The elastic properties and estimated Vickers hardnesses of all these borides have been systematically derived. Read More

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http://dx.doi.org/10.1107/S2053229613027551DOI Listing
February 2014
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A one-dimensional coordination polymer formed from the reaction of 1,1-diphenyl-3,3'-[(1R,2R)-cyclohexane-1,2-diylbis(azanediyl)]dibut-2-en-1-one with MnCl2·4H2O.

Acta Crystallogr C Struct Chem 2014 Jan 7;70(Pt 1):16-8. Epub 2013 Dec 7.

Guiyang College of Traditional Chinese Medicine, Guiyang, Guizhou 550002, People's Republic of China.

In the title coordination polymer, catena-poly[[dichloridomanganese(II)]-μ-1,1-diphenyl-3,3'-[(1R,2R)-cyclohexane-1,2-diylbis(azaniumylylidene)]dibut-1-en-1-olate-κ(2)O:O'], [MnCl2(C26H30N2)]n, synthesized by the reaction of the chiral Schiff base ligand 1,1-diphenyl-3,3'-[(1R,2R)-cyclohexane-1,2-diylbis(azanediyl)]dibut-2-en-1-one (L) with MnCl2·4H2O, the asymmetric unit contains one crystallographically unique Mn(II) ion, one unique spacer ligand, L, and two chloride ions. Each Mn(II) ion is four-coordinated in a distorted tetrahedral coordination environment by two O atoms from two L ligands and by two chloride ligands. The Mn(II) ions are bridged by L ligands to form a one-dimensional chain structure along the a axis. Read More

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http://dx.doi.org/10.1107/S2053229613032531DOI Listing
January 2014
3 Reads
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