Results 51 to 60 of about 587,171 (161)

Crystal structure of (E)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate

Acta Crystallographica Section E: Crystallographic Communications, 2022
In the title compound, C18H15ClN3O+·Cl−·2H2O, three intramolecular hydrogen bonds are observed, N—H...O, O—H...Cl and O—H...O. In the crystal, molecules are connected by C—H...Cl and N—H...O hydrogen bonds.
Said Daoui, Emine Berrin Çınar, Necmi Dege, Noureddine Benchat, Eiad Saif, Khalid Karrouchi   +5 more
doaj   +1 more source

Amiloride hydro­chloride methanol disolvate [PDF]

, 2010
In the crystal of the title compound [systematic name: 2-(3,5-diamino-6-chloro­pyrazin-2-ylcarbon­yl)guanidinium chloride methanol disolvate], C6H9ClN7O+·Cl-·2CH3OH , the components are connected by N—H ... N, N—H ... Cl, N—H ... O, O—H ...
Bolte, Michael, Cuong, Ton Quoc
core  

Crystal structure of ethyl 4-(2,4-dichlorophenyl)-2-methyl-4H-benzo[4,5]thiazolo[3,2-a]pyrimidine-3-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the title compound, C20H16Cl2N2O2S, the pyrimidine ring has a screw-boat conformation. The attached dichlorophenyl ring is twisted at an angle of 89.29 (13)° with respect to the pyrimidine ring mean plane.
T. Sankar, S. Naveen, N. K. Lokanath, K. Gunasekaran   +3 more
doaj   +1 more source

An ab initio and AIM investigation into the hydration of 2-thioxanthine [PDF]

, 2010
Background: Hydration is a universal phenomenon in nature. The interactions between biomolecules and water of hydration play a pivotal role in molecular biology. 2-Thioxanthine (2TX), a thio-modified nucleic acid base, is of significant interest as a DNA
Xiu-Xiang Yuan, Yan-Fang Wang, Xin Wang, Wenbo Chen, John S Fossey, Ning-Bew Wong, J Fitter, NJ Kim, W Pohil, B Bagchi, AP Sokolov, YG He, JH Hendricks, A Abo-Riziq, J Schiedt, W Chin, K Schoone, R Ramaekers, M Kabeláč, M Tho Nguyen, T Van Mourik, ES Kryachko, AK Chandra, AK Chandra, RB Zhang, T Frigato, AK Chandra, OV Shishkin, AK Chandra, S Kim, SA Trygubenko, M Hanus, M Hanus, J Rejnek, JD Zhang, RHD Lyngdoh, JD Gu, GA Spiller, K Miyamoto, K Yasui, Z Wang, DJ Darensbourg, A Dafali, OH Nielsen, CE Neunert, HG Mautner, LM Twanmoh, PU Civcir, BZ Li, G Stoychev, E Kulikowska, E Speina, H Tamta, K Papakostas, AE Reed, RWF Bader, C Møller, RG Parr, C Lee, AD Becke, SF Boys, R Ditchfield, K Wolinski, U Koch, PLA Popelier, F Biegler-König, F Biegler-König, MJ Frisch, GA Jeffrey, AK Rappé, JE Del Bene, ED Becker, P Hobza, XS Li, K Hermansson, B Blicharska, V Vailikhit, JE Del Bene, X Wang   +78 more
core   +3 more sources

Twelve 4-(4-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions

Acta Crystallographica Section E: Crystallographic Communications, 2019
Twelve 4-(4-methoxyphenyl)piperazin-1-ium salts containing organic anions have been prepared and structurally characterized. The monohydrated benzoate, 4-fluorobenzoate, 4-chlorobenzoate and 4-bromobenzoate salts, C11H17N2O+·C7H5O2−·H2O (I), C11H17N2O ...
Haruvegowda Kiran Kumar, Hemmige S. Yathirajan, Sabine Foro, Christopher Glidewell   +3 more
doaj   +1 more source

Assembling an isomer grid: the isomorphous 4-, 3- and 2-fluoro-N'-(4-pyridyl)benzamides [PDF]

, 2008
The three title isomers, 4-, (I), 3-, (II), and 2-fluoro-N'-(4-pyridyl)benzamide, (III), all C₁₂H₉FN₂O, crystallize in the P21/c space group (No. 14) with similar unit-cell parameters and are isomorphous and isostructural at the primary hydrogen-bonding ...
Donnelly, Katie, Gallagher, John F., Lough, Alan J.   +2 more
core   +1 more source

Hydrogen bonding interactions of benzylidene type Schiff bases studied by vibrational spectroscopic and computational methods [PDF]

, 2003
The structural features of four benzylidene type Schiff bases [(E)-benzaldehyde-N-phenyl imine, (A) (E)-2-hydroxybenzaldehyde-N-phenyl imine (B) (E)-benzaldehyde-N-2-hydroxyphenyl imine (C) (E)-2-hydroxybenzaldehyde-N-2-hydroxyphenyl imine (D)] were ...
Aakeroy, Baker, Bondi, Cohen, Csaba Hetényi, Császár, Devlin, Filarowski, Hoshino, Inabe, István Pálinkó, Ledbetter, Ledbetter, Ligtenbarg, Lindeman, Meic, Minkin, Ostrowska, Ottó Berkesi, Rozwadowski, Scott, Smith, Stewart, Stewart, Tamás Körtvélyesi, Tamás Németh, Voet, Wozniak   +27 more
core   +1 more source

Ethyl 2-[(5Z)-5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

IUCrData, 2016
In the title compound, C15H15NO5S, the benzene and heterocyclic rings are close to being coplanar [dihedral angle = 1.49 (6)°]. In the crystal, pairwise C—H...O hydrogen bonds form dimers, which are arranged into `stair-step' rows by way of C=O–π ...
Hamza Tachallait, Khalid Karrouchi, Khalid Bougrin, Joel T. Mague, Youssef Ramli   +4 more
doaj   +1 more source

3-(2-Hydroxyphenyl)-5-(2-methoxyphenyl)-1H-pyrazole [PDF]

, 2008
The title compound, C16H14N2O2, was derived from 1-(2-hydroxyphenyl)-3-(2-methoxyphenyl)propane-1,3-dione. The molecule is essentially planar (r.m.s. deviation for all non-H atoms = 0.089 Å).
Ahmad, Ahmad, Ezava, Feierman, Sanz, Sheldrick   +5 more
core   +1 more source

Ethyl 2-[(5Z)-5-(4-methylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

IUCrData, 2016
In the title molecule, C15H15NO4S, the dihedral angle between the almost planar heterocyclic ring (r.m.s. deviation = 0.027 Å) and the benzene ring is 5.33 (8)°. The chain of the ester group adopts an extended conformation [C—O—C—C = −174.80 (14)°].
Karrouchi Khalid, Hamza Tachallait, Bougrin Khalid, Joel T. Mague, Youssef Ramli   +4 more
doaj   +1 more source