Results 71 to 80 of about 587,171 (161)

3-[(2-Hydroxybenzyl)azaniumyl]propanoate monohydrate [PDF]

, 2016
The title compound, C10H13NO3·H2O, is a zwitterion hydrate with the zwitterion comprising a central ammonium group and a carboxyl­ate residue. In the zwitterion, the hy­droxy­benzene and carboxyl­ate groups are directed to the same side of the mol­ecule ...
Basu Baul, Tushar S., Chaurasiya, Anurag, Tiekink, Edward R. T. *   +2 more
core   +2 more sources

(E)-Methyl 3-(3,4-dihydroxyphenyl)acrylate

Acta Crystallographica Section E, 2011
The benzene ring in the title compound, C10H10O4, makes an angle of 4.4 (1)° with the C—C—C—O linker. The hydroxy groups are involved in both intra- and intermolecular O—H...O hydrogen bonds. The
Li Wang, Fa-Yan Meng, Cui-Wu Lin, Hai-Yan Chen, Xuan Luo   +4 more
doaj   +1 more source

Hydrogen Dynamics in Superprotonic CsHSO4

, 2007
We present a detailed study of proton dynamics in the hydrogen-bonded superprotonic conductor CsHSO4 from first-principles molecular dynamics simulations, isolating the subtle interplay between the dynamics of the O--H chemical bonds, the O...H hydrogen ...
A. I. Baranov, A. V. Belushkin, A. V. Belushkin, B. V. Merinov, Brandon C. Wood, C. D. Godsil, C. J. T. von Grotthuss, Nicola Marzari, S. Warshall, V. V. Sinitsyn, W. Münch   +10 more
core   +1 more source

2-Phenyl-N′-(2-phenylacetyl)acetohydrazide

Acta Crystallographica Section E, 2012
In the title compound, C16H16N2O2, the N′-acetylacetohydrazide group is approximately planar (r.m.s. deviation = 0.018 Å for the eight non-H atoms) and makes dihedral angles of 81.92 (6) and 65.19 (6)&#
Hatem A. Abdel-Aziz, Ching Kheng Quah, Hoong-Kun Fun   +2 more
doaj   +1 more source

2-Chloro-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

IUCrData, 2016
The title acetamide, C11H9ClN2OS, crystallizes with two independent molecules in the asymmetric unit whose geometrical features are similar. The phenyl ring is oriented at angles of 2.5 (1) and 6.2 (1)° with respect to the thiazole ring in the two ...
K. Saravanan, R. Elancheran, S. Divakar, S. Kabilan, S. Selvanayagam   +4 more
doaj   +1 more source

N-Cyclo­hexyl-3,4,5-trimethoxy­benzamide [PDF]

, 2009
The 3,5-meth­oxy groups in the title compound, C16H23NO4, are almost coplanar with the aromatic ring, whereas the 4-meth­oxy group is bent out of this plane. The three CH3—O—C—C torsion angles are -1.51 (18), 0.73 (19) and 75.33 (15)°.
Saeed, Aamer, Arshad, Muhammad, Khera, Rasheed Ahmad, Bolte, Michael   +3 more
core   +1 more source

On hydrogen bond correlations at high pressures

, 2006
In situ high pressure neutron diffraction measured lengths of O H and H O pairs in hydrogen bonds in substances are shown to follow the correlation between them established from 0.1 MPa data on different chemical compounds.
Bradbury S. E., Fang Y., Friedrich A., Hofmeister A. M., Joswig W., Kagi H., Klephe A. K., Krobok M. P., Kuribayashi T., Libowitzky E., Liu Z., Liu Z., Loveday J. S., Parise J. B., S. K. Sikka, Sikka S. K., Vanpeteghem C. B., Welch M. D.   +17 more
core   +1 more source

Site selectivity of halogen oxygen bonding in 5- and 6-haloderivatives of uracil [PDF]

, 2019
Seven 5-and 6-halogenated derivatives of uracil or 1-methyluracil (halogen = Cl, Br, I) were studied by single crystal X-ray diffraction. In contrast with pure 5-halouracils, where the presence of N-H…O and C-H…O hydrogen bonds prevents the formation ...
Portalone, Gustavo
core   +1 more source

Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compounds, C14H17N5OS (I) and C13H15N5O2S (II), the dihedral angle between the pyrimidine and benzene rings is 58.64 (8)° in (I) and 78.33 (9)° in (II).
Manisha Choudhury, Vijayan Viswanathan, Ajay Kumar Timiri, Barij Nayan Sinha, Venkatesan Jayaprakash, Devadasan Velmurugan   +5 more
doaj   +1 more source

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