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Crystal structure, DFT and MEP study of (E)-2-{[(3-chlorophenyl)imino]methyl}-6-methylphenol
(Int Union Crystallography, 2020)
In the crystal structure of the title compound, C14H12ClNO, the molecules are linked through C-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interactions, forming chains ...
Polymorphism of 2-(5-benzyl-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid with two monoclinic modifications: crystal structures and Hirshfeld surface analyses
(Int Union Crystallography, 2020)
Two polymorphs of the title compound, C19H16N2O3, were obtained from ethanolic (polymorph I) and methanolic solutions (polymorph II), respectively. Both polymorphs crystallize in the monoclinic system with four formula ...
Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
(Int Union Crystallography, 2020)
The asymmetric unit of the title compound, C22H31NO3, comprises of one molecule. The molecule is not planar, with the carboxylate ester group inclined by 33.47 (4)degrees to the heterocyclic ring. Individual molecules are ...
Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one
(Int Union Crystallography, 2019)
The title compound, C14H12N2O4, is a Schiff base that exists in the keto-enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, the rings making a dihedral angle of 4.99 (7)degrees. The molecular ...
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 and Hirshfeld surface analysis of N-(tert-butyl)-2-(phenylethynyl)imidazo[1,2-a]pyridin-3-amine
(Int Union Crystallography, 2019)
The bicyclic imidazo[1,2-a]pyridine core of the title compound, C19H19N3, is relatively planar with an r.m.s. deviation of 0.040 angstrom. The phenyl ring is inclined to the mean plane of the imidazo[1,2-a]pyridine unit ...
Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1H-indazol-1-yl)methyl]-3-phenyl-4,5-dihydroisoxazole
(Int Union Crystallography, 2019)
In the title compound, C17H14N4O3, the indazole unit is planar to within 0.0171 (10) angstrom and makes dihedral angles of 6.50 (6) and 6.79 (4)degrees, respectively, with the nitro and pendant phenyl groups. The conformation ...
Crystal structure of 2-(azaniumylmethyl)pyridinium bis(hydrogen squarate)
(Int Union Crystallography, 2017)
The asymmetric unit of the title compound, C6H10N22+center dot 2C(4)HO(4)(-), comprises two hydrogen squarate (Hsq(-); systematic name: 2-hydroxy-3,4-dioxocyclobutanolate) anions and a 2-(azaniumylmethyl) pyridinium dication. ...
Crystal structure of (E)-2,6-di-tert-butyl-4-{[2-(2,4-dinitrophenyl) hydrazinylidene] methyl} phenol
(Int Union Crystallography, 2017)
The essential part (including all the non-hydrogen atoms except two methyl carbons) of the molecule of the title compound, C21H26N4O5, lies on a mirror plane, which bisects the t-butyl groups. The conformation of the C N ...
Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chlorobenzyl)-6-oxo-3-phenyl-1,6-di-hydropyridazin- 1-yl]acetate
(Int Union Crystallography, 2019)
The title pyridazinone derivative, C21H19ClN2O3, is not planar. The unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41 (13)degrees whereas the Cl-substituted ...
