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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-literature | 2017 Oct

REPOSITORIES: biostudies-literature

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

Faizi Md Serajul Haque MSH   Haque Ashanul A   Dege Mustafa M   Dege Necmi N   Malysheva Maria L ML  

Acta crystallographica. Section E, Crystallographic communications 20170912 Pt 10

The title compound, C<sub>20</sub>H<sub>27</sub>N<sub>3</sub>O, was synthesized by condensation reaction of 3,5-di-<i>tert</i>-butyl-4-hy-droxy-benzaldehyde and 2-hydrazinyl-pyridine, and crystallizes in the centrosymmetric monoclinic space group <i>C</i>2/<i>c</i>. The conformation about the C=N bond is <i>E</i>. The dihedral angle between the rings is 18.1 (3)°. An inter-molecular N-H⋯N hydrogen bond generates an <i>R</i><sub>2</sub><sup>2</sup>(8) ring motif. In the crystal, N-H⋯N hydrogen bo  ...[more]

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