982 results match your criteria hirshfeld surface


Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2.

Bioorg Chem 2021 May 5;112:104967. Epub 2021 May 5.

Department of Chemistry, Texas A&M University, College Station, TX 77842, USA. Electronic address:

Nowadays, over 200 countries face a wellbeing emergency because of epidemiological disease COVID-19 caused by the SARS-CoV-2 virus. It will cause a very high effect on the world's economy and the worldwide health sector. The present work is an investigation of the newly synthesized 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine (M1BZP) molecule's inhibitory potential against important protein targets of SARS-CoV-2 using computational approaches. Read More

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Assessment of Anti-inflammatory-like, Antioxidant activities and Molecular docking of three Alkynyl-substituted 3-ylidenedihydrobenzo[d] isothiazole 1,1-dioxide derivatives.

Chem Biol Interact 2021 May 8:109513. Epub 2021 May 8.

Center for Oxygen, Research and Development (CORD) and Center for Interdisciplinary Research on Medicine (CIRM) Institute of Chemistry University of Liège, Sart-Tilman (B.6a), 4000 Liège, Belgium.

The presence of enyne and benzoisothiazole functions in the molecular architecture of compounds 1, 2 and 3 were expected to provide biochemical activities. In the present work, we first examined the molecular surface contact of three alkynyl-substituted 3-ylidenedihydrobenzo[d] isothiazole 1,1-dioxides. The analysis of the Hirshfeld surfaces reveals that only compound 3 exhibited a well-defined red spots, indicating intermolecular interactions identified as S-O···H, C-H···O and C-O···H contacts. Read More

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Two 6/10-connected CuS cluster-based organic frameworks: crystal structure and proton conduction.

Dalton Trans 2021 May 10. Epub 2021 May 10.

Qinzhou Key Laboratory for Development and Application of High Performance Functional Materials, College of Petroleum and Chemical Engineering, Beibu Gulf University, Qinzhou 535011, People's Republic of China.

Nowadays, although the exploration of proton conductive materials has ranged from traditional sulfonated polymers to novel crystalline solid materials such as MOFs, COFs, and HOFs, research on crystalline cluster-based organic framework materials is very limited. Here, a pair of homologues Cu(i)-based organic framework containing a Cu12S6 cluster, [Cu12(MES)6(H2O)3]n (1) and {[Cu12(MPS)6(H2O)4]·6H2O}n (2) (H2MES = 2-mercaptoethanesulfonate acid and H2MPS = 2-mercaptoethanesulfonate acid), were hydrothermally synthesized under the same conditions and fully investigated for their proton conduction. Their structures were characterized by means of single-crystal X-ray diffraction, elemental analysis, thermogravimetric analyses, and PXRD measurements. Read More

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Design, synthesis, structural and molecular characterization, toxicity, psychotropic activity and molecular docking evaluation of a novel phenytoin derivative: 3-decyl-5,5-diphenylimidazolidine-2,4-dione.

J Biomol Struct Dyn 2021 May 10:1-18. Epub 2021 May 10.

Laboratory of Medicinal Chemistry, Drug Sciences Research Center, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco.

The hydantoin scaffold is of substantial importance and it is commonly used in drug discovery. Herein, we report the synthesis of a novel phenytoine (a hydantoin derivative) with high yield by the reaction of phenytoin with 1-bromodecyl agent. Namely, 3-decyl-5,5- diphenylimidazolidine-2,4-dione (3DDID). Read More

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A redetermination of the structure and Hirshfeld surface analysis of poly[di-aquadi-μ-hydroxido-tetra-kis-(μ-nicotinato -oxide)tricopper(II)].

Acta Crystallogr E Crystallogr Commun 2021 Mar 26;77(Pt 3):309-313. Epub 2021 Feb 26.

Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

The product obtained from the reaction of pyridine-2,3-di-carb-oxy-lic acid and hydrated copper(II) chloride in hot aqueous NaOH solution was determined by low temperature X-ray diffraction to be [Cu(CHNO)(OH)(HO)] or [Cu(μ-OH)(μ-nicNO)(HO)] (nicNO is pyridine-3-carboxyl-ate -oxide), a structure obtained from room temperature data and reported previously. The present determination is improved in quality and treatment of the H atoms. A Hirshfeld surface analysis of the inter-molecular inter-actions is presented. Read More

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Crystal structure and Hirshfeld surface analysis of poly[[bis-[μ-,'-(1,3,5-oxadiazinane-3,5-di-yl)bis(carbamoyl-methano-ato)]nickel(II)tetra-potassium] 4.8-hydrate].

Acta Crystallogr E Crystallogr Commun 2021 Mar 26;77(Pt 3):298-304. Epub 2021 Feb 26.

The Faculty of Physics, Tajik National University, Rudaki Avenue 17, 734025 Dushanbe, Tajikistan.

The title compound, {[KNi(CHNO)]·4.8HO} , was obtained as a result of a template reaction between oxalohydrazide-hydroxamic acid, formaldehyde and nickel(II) nitrate followed by partial hydrolysis of the formed inter-mediate. The two independent [Ni(CHNO)] complex anions exhibit pseudo- symmetry and consist of an almost planar metal-containing fragment and a 1,3,5-oxadiazinane ring with a chair conformation disposed nearly perpendicularly with respect to the former. Read More

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2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1-benzo[][1,2]thia-zin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydro-4-chromene-3-carbo-nitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis.

Acta Crystallogr E Crystallogr Commun 2021 Mar 26;77(Pt 3):294-297. Epub 2021 Feb 26.

National University of Pharmacy, 4 Valentynivska st., Kharkiv 61168, Ukraine.

In the title compound, CHClNOS, which has potential non-steroidal anti-inflammatory activity, the benzo-thia-zine and cyclo-hexenone rings both adopt a distorted sofa conformation while the 4-pyrane ring adopts a very flattened sofa conformation. The two bicyclic fragments are skewed to each other, with the dihedral angle between their least-squares planes being 72.8 (1)°. Read More

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Di--but-yl['-(3-meth-oxy-2-oxidobenzyl-idene)--phenyl-carbamohydrazono-thio-ato]tin(IV): crystal structure, Hirshfeld surface analysis and computational study.

Acta Crystallogr E Crystallogr Commun 2021 Mar 23;77(Pt 3):286-293. Epub 2021 Feb 23.

Research Centre for Crystalline Materials, School of Medical and Life Sciences, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.

The title diorganotin Schiff base derivative, [Sn(CH)(CHNOS)], features a penta-coordinated tin centre defined by the N,,-donor atoms of the di-anionic Schiff base ligand and two methyl-ene-C atoms of the -butyl substituents. The resultant CNOS donor set defines a geometry inter-mediate between trigonal-bipyramidal and square-pyramidal. In the crystal, amine-N-H⋯O(meth-oxy) hydrogen bonding is found in a helical, supra-molecular chain propagating along the -axis direction. Read More

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Structural investigation of -[2-(4-fluoro-3-phen-oxy-benzo-yl)hydrazinecarbo-thio-yl]benzamide and -[2-(4-fluoro-3-phen-oxy-benzo-yl)hydrazinecarbo-thio-yl]-4-meth-oxy-benzamide.

Acta Crystallogr E Crystallogr Commun 2021 Mar 19;77(Pt 3):277-281. Epub 2021 Feb 19.

Rallis India Ltd, Bangalore 560091, Karnataka, India.

The compound -[2-(4-fluoro-3-phen-oxy-benzo-yl)hydrazinecarbo-thio-yl]benzamide, CHFNOS, crystallizes in the monoclinic centrosymmetric space group 2/ and its mol-ecular conformation is stabilized an intra-molecular N-H⋯O hydrogen bond. The corresponding -meth-oxy derivative, namely, -[2-(4-fluoro-3-phen-oxy-benzo-yl)hydrazinecarbo-thio-yl]-4-meth-oxy-benzamide, CHFNOS, crystallizes in the monoclinic centrosymmetric space group 2/. The supra-molecular network mainly comprises N-H⋯O, N-H⋯S and C-H⋯O hydrogen bonds, which contribute towards the formation of the crystal structures for the two mol-ecules. Read More

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Crystal structure and Hirshfeld surface analysis of 3-[(1)-(4-{4-[()-(3-hy-droxy-benzyl-idene)amino]-phen-oxy}phenyl-imino)-meth-yl]phenol.

Acta Crystallogr E Crystallogr Commun 2021 Mar 19;77(Pt 3):266-269. Epub 2021 Feb 19.

Department of Chemistry, Faculty of Science, Sana'a University, Sana'a, Yemen.

In the crystal, the mol-ecule of the title compound, CHNO, has crystallographically imposed twofold rotation symmetry. The crystal packing consists of layers parallel to the plane formed by O-H⋯N and C-H⋯O hydrogen bonds. Between the layers, C-H⋯π inter-actions are observed. Read More

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Crystal structure and Hirshfeld surface analysis of ()-3-hy-droxy-2-{[(3a,6,7a)-2-(4-methyl-phenyl-sulfon-yl)-2,3,3a,6,7,7a-hexa-hydro-3a,6-ep-oxy-1-isoindol-6-yl]meth-yl}isoindolin-1-one.

Acta Crystallogr E Crystallogr Commun 2021 Mar 16;77(Pt 3):260-265. Epub 2021 Feb 16.

Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal.

The title compound, CHNOS, crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In the central ring systems of both mol-ecules, the tetra-hydro-furan rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In mol-ecules and , the nine-membered groups attached to the central ring system are essentially planar (r. Read More

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Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-di-bromo-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1-isoindol-1-one.

Acta Crystallogr E Crystallogr Commun 2021 Mar 12;77(Pt 3):255-259. Epub 2021 Feb 12.

University of Dar es Salaam, Dar es Salaam University College of Education, Department of Chemistry, PO Box 2329, Dar es Salaam, Tanzania.

The title compound, CHBrNO, crystallizes with two mol-ecules in the asymmetric unit of the unit cell. In both mol-ecules, the tetra-hydro-furan rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming sheets lying parallel to the (002) plane. Read More

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Crystal structure and Hirshfeld surface analysis of ethyl 2-[9-(2-hy-droxy-phen-yl)-3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,4a,5,6,7,8a,9,9a,10,10a-dodeca-hydro-acridin-10-yl]acetate.

Acta Crystallogr E Crystallogr Commun 2021 Mar 12;77(Pt 3):247-250. Epub 2021 Feb 12.

Faculty of Science, Department of Bio Chemistry, Beni Suef University, Beni Suef, Egypt.

In the title compound, CHNO, a 3,3,6,6-tetra-methyl-tetra-hydro-acridine-1,8-dione ring system carries an ethyl acetate substituent on the acridine N atom and an -hy-droxy-phenyl ring on the central methine C atom of the di-hydro-pyridine ring. The benzene ring is inclined to the acridine ring system at an angle of 80.45 (7)° and this conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond between the hy-droxy substituent on the benzene ring and one of the carbonyl groups of the acridinedione unit. Read More

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Crystal structure and Hirshfeld surface analysis of 4,5-di-bromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1-isoindol-1-one.

Acta Crystallogr E Crystallogr Commun 2021 Mar 9;77(Pt 3):237-241. Epub 2021 Feb 9.

University of Dar es Salaam, Dar es Salaam University College of Education, Department of Chemistry, PO Box 2329, Dar es Salaam, Tanzania.

In the title compound, CHBrNO, two bridged tetra-hydro-furan rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap. In the crystal, the mol-ecules are linked into dimers by pairs of C-H⋯O hydrogen bonds, thus generating (18) rings. Read More

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Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of -3,7,9,9-tetra-methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa-hydro-acridine.

Acta Crystallogr E Crystallogr Commun 2021 Mar 5;77(Pt 3):226-232. Epub 2021 Feb 5.

Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de los Andes, Mérida, Venezuela.

The title heterocyclic compound, CHN, has been prepared in good yield (72%) a BiCl-catalyzed cationic Povarov reaction between -propargyl-4-methyl-aniline and (±)-citronellal. The X-ray single-crystal study indicates that the structure consists of mol-ecules connected by C-H⋯π contacts to produce chains, which pack in a sandwich-herringbone fashion along the -axis direction. Hirshfeld surface analysis indicates that H⋯H inter-actions dominate by contributing 79. Read More

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Synthesis, crystal structure and Hirshfeld surface analysis of [bis-(di-phenyl-phosphan-yl)methane-κ]chloridobis-[2-(pyridin-2-yl)phenyl-κ,]iridium(III).

Acta Crystallogr E Crystallogr Commun 2021 Mar 2;77(Pt 3):217-221. Epub 2021 Feb 2.

Division of Physical Science and Center of Excellence for Innovation in Chemistry, Faculty of Science, Prince of Songkla University, Hat-Yai, Songkhla, 90112, Thailand.

The title Ir complex, [Ir(CHN)Cl(CHP)], was synthesized from the substitution reaction between the (ppy)Ir(μ-Cl)Ir(ppy) (ppy = deprotonated 2-phenyl-pyridine, CHN) dimer and 1,1-bis-(di-phenyl-phosphan-yl)methane (dppm, CHP) under an argon gas atmosphere for 20 h. The Ir atom is coordinated by two C,-bidentate ppy anions, a unidentate dppm ligand and a chloride anion in a distorted octa-hedral IrCNPCl arrangement. The N donor atoms of the ppy ligands are mutually while the C atoms are . Read More

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Supramolecular structures of Ni and Cu with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions.

IUCrJ 2021 May 1;8(Pt 3):351-361. Epub 2021 May 1.

University of Tyumen, Volodarskogo Street 6, Tyumen, 625003, Russian Federation.

This work reports on synthesis and extensive experimental and theoretical investigations on photophysical, structural and thermal properties of the Ni and Cu discrete mononuclear homoleptic complexes [Ni()] and [Cu()] fabricated from the Schiff base dyes -HOCH-CH=N--CH (H) and -HOCH-CH=N--CH (H), containing the sterically crowding cyclo-hexyl units. The six-membered metallocycles adopt a clearly defined envelope conformation in [Ni()], while they are much more planar in the structures of [Ni()] and [Cu()]. It has been demonstrated by in-depth bonding analyses based on the ETS-NOCV and Interacting Quantum Atoms energy-decomposition schemes that application of the bulky substituents, containing several C-H groups, has led to the formation of a set of classical and unintuitive intra- and inter-molecular interactions. Read More

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The α-D-anomer of 2'-deoxycytidine: crystal structure, nucleoside conformation and Hirshfeld surface analysis.

Acta Crystallogr C Struct Chem 2021 05 9;77(Pt 5):202-208. Epub 2021 Apr 9.

Laboratory of Bioorganic Chemistry and Chemical Biology, Center for Nanotechnology, Heisenbergstrasse 11, 48149 Münster, Germany.

β-2'-Deoxyribonucleosides are the constituents of nucleic acids, whereas their anomeric α-analogues are rarely found in nature. Moreover, not much information is available on the structural and conformational parameters of α-2'-deoxyribonucleosides. This study reports on the single-crystal X-ray structure of α-2'-deoxycytidine, CHNO (1), and the conformational parameters characterizing 1 were determined. Read More

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Crystal structure and Hirshfeld surface analysis of -2,5-di-methyl-piperazine-1,4-diium tetra-chlorido-cobaltate(II).

Acta Crystallogr E Crystallogr Commun 2021 Apr 26;77(Pt 4):424-427. Epub 2021 Mar 26.

Université de Carthage, Faculté des Sciences de Bizerte, LR13ES08, Laboratoire de Chimie des Matériaux, 7021, Zarzouna Bizerte, Tunisia.

In the title mol-ecular salt, (CHN)[CoCl], the complete dication is generated by crystallographic inversion symmetry and the piperazine ring adopts a chair conformation with the pendant methyl groups in equatorial orientations. The complete dianion is generated by crystallographic twofold symmetry. In the crystal, the (CHN) and [CoCl] ions are linked by N-H⋯Cl and C-H⋯Cl hydrogen bonds, thereby forming a two-dimensional supra-molecular network. Read More

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Crystal structure of ()-1-(3-benzyl-5-phenyl-1,3-thia-zol-2-yl-idene)-2-[()-1,2,3,4-tetra-hydro-naphthalen-1-yl-idene]hydrazin-1-ium bromide.

Acta Crystallogr E Crystallogr Commun 2021 Apr 23;77(Pt 4):420-423. Epub 2021 Mar 23.

Laboratory of Medicinal Chemistry, Faculty of Medicine and Pharmacy, Drug, Sciences Research Center, Mohammed V University in Rabat, Morocco.

In the title mol-ecular salt, CHNS·Br, the dihedral angles between the thia-zole ring and its attached phenyl and benzoyl rings are 54.81 (7) and 85.51 (7)°, respectively. Read More

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Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitro-benzoate and tetra-methyl-ethylenedi-amine ligands.

Acta Crystallogr E Crystallogr Commun 2021 Apr 19;77(Pt 4):412-415. Epub 2021 Mar 19.

Department of Computer and Electronic Engineering Technology, Sana'a Community College, Sana'a, Yemen.

The reaction of copper(II) sulfatepentahydrate with 2-nitro-benzoic acid and ,,','-tetra-methyl-ethylenedi-amine (TMEDA) in basic solution produces the complex bis-(2-nitro-benzoato-κ)(,,','-tetra-methyl-ethylenedi-amine-κ,')copper(II), [Cu(CHNO)(CHN)] or [Cu(2-nitro-benzoate)(tmeda)]. Each carboxyl-ate group of the 2-nitro-benzoate ligand is coordinated by Cu atom in a monodentate fashion and two TMEDA ligand nitro-gen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C-H⋯O hydrogen bonds, forming ribbons a (10) ring motif. Read More

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Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methyl-isoxazol-3-yl)meth-yl]-1-benzimidazole.

Acta Crystallogr E Crystallogr Commun 2021 Apr 19;77(Pt 4):396-401. Epub 2021 Mar 19.

KU Leuven, Chemistry Department, Celestijnenlaan 200F box 2404, Leuven, (Heverlee), B-3001, Belgium.

In the title mol-ecule, CHNO, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N-H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the axis direction. Read More

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Crystal structure and Hirshfeld surface analysis of ()-3-methyl-4-(thio-phen-2-yl-methyl-idene)isoxazol-5(4)-one.

Acta Crystallogr E Crystallogr Commun 2021 Apr 12;77(Pt 4):378-382. Epub 2021 Mar 12.

Laboratoire de Synthèse de Molécules d'Intérêts Biologiques, Département de Chimie, Université Mentouri Constantine, 25000, Algeria.

The title compound, CHNOS crystallizes with two independent mol-ecules ( and ) in the asymmetric unit with = 8. Both mol-ecules are almost planar with a dihedral angle between the isoxazole and thio-phen rings of 3.67 (2)° in mol-ecule and 10. Read More

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The crystal structures, Hirshfeld surface analyses and energy frameworks of 8-{1-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperidin-4-yl}-2-meth-oxy-quinoline and 8-{4-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperazin-1-yl}-2-meth-oxy-quinoline.

Acta Crystallogr E Crystallogr Commun 2021 Apr 9;77(Pt 4):372-377. Epub 2021 Mar 9.

Institute of Physics, University of Neuchâtel, rue Emile-Argand 11, CH-2000 Neuchâtel, Switzerland.

The title compounds, 8-{1-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperidin-4-yl}-2-meth-oxy-quinoline, CHNO (), and 8-{4-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperazin-1-yl}-2-meth-oxy-quinoline, CHNO (), differ only in the nature of the central six-membered ring: piperidine in and piperazine in . They are isoelectronic (CH . N) and isotypic; they both crystallize in the triclinic space group with very similar unit-cell parameters. Read More

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Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hy-droxy-2-(4-methyl-phen-yl)-6-oxo--phenyl-4-(thio-phen-2-yl)cyclo-hexane-1-carbox-amide 0.04-hydrate.

Acta Crystallogr E Crystallogr Commun 2021 Apr 9;77(Pt 4):366-371. Epub 2021 Mar 9.

Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148 Baku, Azerbaijan.

In the title compound, CHNOS·0.04HO, the central cyclo-hexane ring adopts a chair conformation. In the crystal, mol-ecules are linked by N-H⋯O, C-H⋯O, and C-H⋯N hydrogen bonds, forming the mol-ecular layers parallel to the plane, which inter-act by the van der Waals forces between them. Read More

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Crystal structure of -butyl 4-[4-(4-fluoro-phen-yl)-2-methyl-but-3-yn-2-yl]piperazine-1-carboxyl-ate.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):360-365. Epub 2021 Mar 5.

Graduate School of Pharmaceutical Sciences, Duquesne University, 600 Forbes Ave, Pittsburgh, PA 15282, USA.

The title sterically congested piperazine derivative, CHFNO, was prepared using a modified Bruylants approach. A search of the Cambridge Structural Database identified 51 compounds possessing an butyl piperazine substructure. Of these only 14 were asymmetrically substituted on the piperazine ring and none with a synthetically useful second nitro-gen. Read More

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Crystal structure and Hirshfeld surface analysis of (3,3a,6a)-3-(1,3-diphenyl-1-pyrazol-4-yl)-5-(4-meth-oxy-phen-yl)-2-phenyl-3,3a,4,5,6,6a-hexa-hydro-2-pyrrolo-[3,4-][1,2]oxazole-4,6-dione.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):356-359. Epub 2021 Mar 5.

Faculty of Science, Department of Bio Chemistry, Beni Suef University, Beni Suef, Egypt.

In the title compound, CHNO, the two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. The relative conformations about the three chiral carbon atoms are established. In the crystal, a combination of C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π(ring) inter-actions leads to the formation of layers parallel to the plane. Read More

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Crystal structure and Hirshfeld surface analysis of 4-(4-chloro-phen-yl)-5-methyl-3-{4-[(2-methyl-phen-yl)meth-oxy]phen-yl}-1,2-oxazole.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):346-350. Epub 2021 Mar 5.

Department of Physics, Faculty of Arts and Sciences, Aksaray University, 68100 Aksaray, Turkey.

In the title compound, CHClNO, the mean planes of 4-chloro-phenyl, 2-methyl-phenyl and phenyl-ene rings make dihedral angles of 62.8 (2), 65.1 (3) and 15. Read More

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Crystal Structure Determination of 4-[(Di-p-tolyl-amino)-benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine along with Selected Properties of Imine in Neutral and Protonated Form with Camforosulphonic Acid: Theoretical and Experimental Studies.

Materials (Basel) 2021 Apr 13;14(8). Epub 2021 Apr 13.

Military Institute of Engineer Technology, 136 Obornicka Str., 50-961 Wroclaw, Poland.

The crystal structure was determined for the first time for 4-[(di-p-tolyl-amino)benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine (-PPL9) by X-ray diffraction. The imine crystallized in the monoclinic P2/n space group with a = 18.9567(7) Å, b = 6. Read More

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Experimental and Computational Studies on Structure and Energetic Properties of Halogen Derivatives of 2-Deoxy-D-Glucose.

Int J Mol Sci 2021 Apr 2;22(7). Epub 2021 Apr 2.

Independent Laboratory of Genetics and Molecular Biology, Kaczkowski Military Institute of Hygiene and Epidemiology, Kozielska 4, 01-163 Warsaw, Poland.

The results of structural studies on a series of halogen-substituted derivatives of 2-deoxy-D-glucose (2-DG) are reported. 2-DG is an inhibitor of glycolysis, a metabolic pathway crucial for cancer cell proliferation and viral replication in host cells, and interferes with D-glucose and D-mannose metabolism. Thus, 2-DG and its derivatives are considered as potential anticancer and antiviral drugs. Read More

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