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Crystal structure and DFT computational studies of (E)-2,4-di-tert-butyl-6-{[3-(trifluoromethyl)benzyl]-iminomethyl}phenol
(Int Union Crystallography, 2020)
The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol-imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of ...
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 ...
Synthesis of the first mixed ligand Mn (II) and Cd (II) complexes of 4-methoxy-pyridine-2-carboxylic acid, molecular docking studies and investigation of their anti-tumor effects in vitro
(Wiley, 2020)
The first mixed ligand Mn (II) and Cd (II) complexes containing 4-methoxy-pyridine-2-carboxylic acid (4-mpic) and 4,4 '-dimethyl-2,2 '-bipyridine (dmbpy) were synthesized in this study. The geometric structures of ...
A one-dimensional copper(II) coordination polymer incorporating succinate and N,N-diethylethylenediamine ligands: crystallographic analysis, vibrational and surface features, and DFT analysis
(Int Union Crystallography, 2017)
Transition metal atoms can be bridged by aliphatic dicarboxylate ligands to produce chains, layers and frameworks. The reaction of copper sulfate with succinic acid (H(2)succ) and N, N-diethylethylenediamine (deed) in basic ...
A Crystallographic, Spectroscopic, Thermal, and DFT Investigation of Mixed Ligand Cu(II) Complexes of 2-benzoylbenzoate
(Taylor & Francis Inc, 2012)
Two mixed ligand complexes of copper(II)-2-benzoylbenzoate (bba) with pyridazine and 4-picoline, namely bis(2-benzoylben- zoate)di(pyridazine)copper(II) 1 and bis(2-benzoylbenzoate)bis(4-picoline)copper(II) 2, have been ...
