Ara
Toplam kayıt 134, listelenen: 11-20
Crystal structure and DFT study of a zinc xanthate complex
(Int Union Crystallography, 2019)
In the title compound, bis(2-methoxyethyl xanthato-kappa S)(N,N,N',N'-tetramethyl-ethylenediamine-kappa N-2,N')zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)(2)-(C6H16N2)]center dot 0.5C(3)H(6)O, the Zn-II ion is coordinated ...
Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)etnenyl]-4,5-dihydropyridazin-3(2H)-one
(Int Union Crystallography, 2019)
In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 angstrom) and the pyridazine ring is nonplanar. In the crystal, pairs of N-H center dot center dot ...
Crystal structure and DFT study of 2-(pyren-1-yl)-1H-benzimidazole
(Int Union Crystallography, 2017)
In the title compound, C23H14N2, (I), the dihedral angle between the mean planes of the pyrene and benzimidazole ring systems is 42.08 (5)degrees, with a bridging C-C bond length of 1.463 (3) angstrom. In the crystal, ...
Crystal structure and DFT study of (E)-2-chloro-4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}phenol acetonitrile hemisolvate
(Int Union Crystallography, 2019)
The title Schiff base compound, C13H9ClN4O5 center dot 0.5CH(3)CN, crystallizes as an acetonitrile hemisolvate; the solvent molecule being located on a twofold rotation axis. The molecule is nearly planar, with a dihedral ...
Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
(Int Union Crystallography, 2019)
In the title quinoline derivative, C24H19NO3, the two benzyl rings are inclined to the quinoline ring mean plane by 74.09 (8) and 89.43 (7)degrees, and to each other by 63.97 (10)degrees. The carboxylate group is twisted ...
Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyriciazin-1-yl]acetic acid
(Int Union Crystallography, 2019)
The title pyridazinone derivative, C20H18N2O3, is not planar. The phenyl ring and the pyridazine ring are inclined to each other by 10.55 (12)degrees, whereas the 4-methylbenzyl ring is nearly orthogonal to the pyridazine ...
Surface-enhanced Raman spectroscopy of indanthrone and flavanthrone
(Wiley, 2009)
The normal Raman and surface-enhanced Raman scattering (SERS) spectra of flavanthrone and indanthrone were obtained at several excitation wavelengths. The spectral assignments were aided by density functional calculations. ...
An X-ray and DFT computational study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol- 1-yl) ethanone O-butyl Oxime
(2012)
The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray ...
Synthesis, crystal structure and conformational analysis of (E)-5-methoxy2-((4-methoxyphenylimino)methyl)phenol
(2010)
The title compound, (E)-5-memoxy-2-((4-memoxyphenylimino)methyl)phenol (C15H15NO3), crystallizes in monoclinic, space group P21/c with a = 9.4361(6), b = 10.6212(5), c = 12.9338(9) Å, ? = 93.064(5)°, V= 1294.41(14) Å3, Z ...
X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II)
(Nova Science Publishers, Inc., 2017)
The C30H30CuN4O8S2 (1) complex has been investigated and characterized by single crystal X-ray diffraction (CIF file CCDC no. 955436), Infrared (IR), Ultraviolet-visible (UV-vis) and Density Functional Theory (DFT) from ...