Results 41 to 50 of about 766,908 (329)
Ethyl 4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Acta Crystallographica Section E, 2009 In the title compound, C14H15ClN2O2S, the tetrahydropyrimidine ring adopts a twisted boat conformation with the carbonyl group in an s-trans conformation with respect to the C=C double bond of the six-membered tetrahydropyrimidine ring.
Susanta K. Nayak +6 more
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Acta Crystallographica Section E: Crystallographic Communications, 2020 Chalcones of type 4-XC6H4C(O)CH=CHC6H4(OCH2CCH)-4, where X = Cl, Br or MeO, have been converted to the corresponding 4,5-dihydropyrazole-1-carbothioamides using a cyclocondensation reaction with thiosemicarbazide.
Mohammed A. E. Shaibah +6 more
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Acta Crystallographica Section E: Crystallographic Communications, 2021 The compound N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide, C21H16FN3O3S, crystallizes in the monoclinic centrosymmetric space group P21/c and its molecular conformation is stabilized via an intramolecular N—H...O hydrogen bond.
Dhananjay Dey +3 more
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Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database [PDF]
, 1993 Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6-15 ns)
Briels, W.J. +3 more
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(3aS,9bR)-Methyl 1-methyl-3-phenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrole-3a-carboxylate
Acta Crystallographica Section E, 2008 In the title compound, C20H21NO3, the heterocyclic six-membered ring adopts a half-chair conformation and the pyrrolidine ring adopts an envelope conformation. The molecular conformation is stabilized by C—H...O and C—H...N interactions.
R. Raghunathan +4 more
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First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions
, 2005 A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two gold contacts ...
Jiang, Jun +3 more
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Molecular dynamics as an approach to study prion protein misfolding and the effect of pathogenic mutations [PDF]
, 2011 Computer simulation of protein dynamics offers unique high-resolution information that complements experiment. Using experimentally derived structures of the natively folded prion protein (PrP), physically realistic dynamics and conformational changes ...
Daggett, Valerie, van der Kamp, Marc W
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Communications ChemistryGangliosides are sialic acid-containing glycosphingolipids integral to the cell membrane, and they are particularly abundant in the nervous system.
Mana Mohan Mukherjee +6 more
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Crystal structure of 6-hydroxy-5-(2-methoxyphenoxy)-2,2′-bipyrimidin-4(3H)-one
Acta Crystallographica Section E: Crystallographic Communications, 2016 In the title compound, C15H12N4O4, the dihedral angle between the heterocyclic rings is 12.60 (8)°, and that between the benzene ring and the adjacent heterocyclic ring is 85.14 (6)°.
Belakavadi K. Sagar +3 more
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A very short O—H...O hydrogen bond in the structure of clozapinium hydrogen bis(3,5-dinitrobenzoate)
Acta Crystallographica Section E: Crystallographic Communications, 2020 In the title salt {systematic name: 4-[6-chloro-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methylpiperazin-1-ium 3,5-dinitrobenzoate–3,5-dinitrobenzic acid (1/1)}, C18H20ClN4+·C7H3N2O6−·C7H4N2O6, there is a very short,
Mohammed A. E. Shaibah +4 more
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