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Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol.


ABSTRACT: The title compound, C20H27N3O, was synthesized by condensation reaction of 3,5-di-tert-butyl-4-hy-droxy-benzaldehyde and 2-hydrazinyl-pyridine, and crystallizes in the centrosymmetric monoclinic space group C2/c. The conformation about the C=N bond is E. The dihedral angle between the rings is 18.1?(3)°. An inter-molecular N-H?N hydrogen bond generates an R22(8) ring motif. In the crystal, N-H?N hydrogen bonds connect pairs of mol-ecules, forming dimers. Density functional theory (DFT) optimized structures at the B3LYP/6-311?G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state.

SUBMITTER: Faizi MSH 

PROVIDER: S-EPMC5730293 | BioStudies | 2017-01-01

REPOSITORIES: biostudies