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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, DFT and MEP study of (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile
(Int Union Crystallography, 2019)
The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent molecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)degrees. An intramolecular ...
Structural characterization and DFT study of bis{(S)-2-[(2-hydroxybenzyl)amino]-3-(4-hydroxyphenyl)propanoato-kappa N-2,O}(1,10-phenanthroline-kappa N-2,N ')cadmium(II) tetrahydrate
(Int Union Crystallography, 2018)
In the title compound, [Cd(C16H16O3)(2)(C12H8N2)]center dot 4H(2)O, the Cd ion lies on a twofold rotation axis and is chelated by two monodeprotonated residues of the l-tyrosine-derived ligand (S)-2-[(2-hydroxybenzyl) ...
Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde
(Int Union Crystallography, 2017)
In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hydroxy group forms an intramolecular hydrogen bond to the aldehyde O atom, generating an S(6) ring ...
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 of 4,4 '-dinitro-[1,1 '-biphenyl]-2-amine
(Int Union Crystallography, 2017)
In the title biphenyl derivative, C12H9N3O4, the dihedral angle between the benzene rings is 52.84 (10)degrees. The nitro group attached to the benzene ring is inclined to the ring by 4.03 (2)degrees, while the nitro group ...
Crystal structure and DFT study of bis{(S)-2-[(2-hydroxybenzyl)amino]-4-methylpentanoato-kappa N-2,O}(1,10-phenanthroline-kappa N-2,N ')nickel(II)
(Int Union Crystallography, 2017)
In the title compound, [Ni(C13H18NO3)(2)(C12H8N2)], the Ni-II cation shows a distorted octahedral coordination environment. It is formed by two N atoms from the phenanthroline ligand, as well as two N and two O atoms ...
Crystal structure of di-mu-chlorido-bis(chlorido-{N-1,N-1-diethyl-N-4-[(pyridin-2-yl-kappa N)methylidene]-benzene-1,4-diamine-kappa N-4}mercury(II))
(Int Union Crystallography, 2017)
The title dinuclear mercury(II) complex, [Hg2Cl4(C16H19N3)(2)], synthesized from the pyridine-derived Schiff base (E)-N-1,N-1-diethyl-N-4-[(pyridin-2-yl)methylidene]benzene-1,4-diamine (DPMBD), has inversion symmetry. The ...
Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-ylidene)methyl}phenol
(Int Union Crystallography, 2017)
The title compound, C20H27N3O, was synthesized by condensation reaction of 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-hydrazinylpyridine, and crystallizes in the centrosymmetric monoclinic space group C2/c. The conformation ...
Crystal structure and DFT study of (E)-N-[2-(1H-indol-3-yl)ethyl]-1-(anthracen-9-yl)methanimine
(Int Union Crystallography, 2017)
The title compound, C25H20N2, (I), was synthesized from the condensation reaction of anthracene-9-carbaldehyde and tryptamine in dry ethanol. The indole ring system (r.m.s. deviation = 0.016 angstrom) makes a dihedral angle ...
