Results 11 to 20 of about 663,128 (258)

The effect of protein backbone hydration on the amide vibrations in Raman and Raman optical activity spectra [PDF]

, 2019
Raman and specifically Raman optical activity (ROA) spectroscopy are very sensitive to the solution structure and conformation of biomolecules. Because of this strong conformational sensitivity, density functional theory (DFT) calculations are often used
Bultinck, Patrick, Johannessen, Christian, Mensch, Carl   +2 more
core   +2 more sources

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

2,6-Diamino-4-chloropyrimidinium 4-carboxybutanoate [PDF]

, 2014
In the title molecular salt, C4H6ClN4+.C5H7O4 -, the cation is essentially planar, with a maximum deviation of 0.037 (1) A ° for all non-H atoms. The anions are self-assembled through O—H...O hydrogen bonds, forming a supramolecular zigzag chain with ...
Arshad, Suhana, Balasubramani, Kasthuri, Edison, Bellarmin, Khalib, Nuridayanti Che, Razak, Ibrahim Abdul, Thanigaimani, Kaliyaperumal   +5 more
core   +2 more sources

2-Amino-4-methylpyrimidinium dihydrogen phosphate

Acta Crystallographica Section E, 2013
A charge-assisted hydrogen-bonding network involving N—H...O and O—H...O hydrogen bonds stabilizes the crystal of the title salt, C5H8N3+·H2PO4−.
Sajesh P. Thomas, Jyothi Sunkari
doaj   +1 more source

4,4´-[4,4´-(Perfluoropropane-2,2-diyl)-bis(4,1-phenyleneoxy)]dianiline [PDF]

, 2009
In the title compound, C27H20F6N2O2, the dihedral angles between the planes of the aromatic rings connected by the ether O atoms are 84.13 (8) and 75.06 (9)°. The crystal structure is stabilized by N-H...O and N-H...F hydrogen bonds.
Nawaz, Haq, Akhter, Zareen, Bolte, Michael, Siddiqi, Humaira Masood   +3 more
core   +2 more sources

Crystal structures of 3-methoxy-4-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy}benzonitrile and N-(4-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}phenyl)acetamide

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compounds, C18H15N3O4 and C17H14ClN3O3, are heterocyclic 1,3,4-oxadiazole derivatives which differ from each other in the groups attached to the carbon atoms: a methoxyphenyl ring and a benzonitrile group in (I) and a chlorophenyl ring and an ...
K. Lakshmithendral, K. Archana, K. Saravanan, S. Kabilan, S. Selvanayagam   +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

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

Diethyl [(4-bromophenyl)(5-chloro-2-hydroxyanilino)methyl]phosphonate

Acta Crystallographica Section E, 2009
In the title compound, C17H20BrClNO4P, intermolecular C—H...O and N—H...O hydrogen bonds form centrosymmetric R22(10) dimers linked through O—H...O intermolecular hydrogen bonds, which form centrosymmetric R22(16) dimers ...
V. H. H. Surendra Babu, M. Krishnaiah, G. Syam Prasad, C. Suresh Reddy, Rajni Kant   +4 more
doaj   +1 more source

Crystal structure of (S)-2-amino-2-methylsuccinic acid

Acta Crystallographica Section E: Crystallographic Communications, 2015
The title compound, C5H9NO4, crystallized as a zwitterion. There is an intramolecular N—H...O hydrogen bond involving the trans-succinic acid and the ammonium group, forming an S(6) ring motif.
Isao Fujii
doaj   +1 more source