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

Acta Crystallographica Section E: Crystallographic Communications

Faizi, M.S.H.¹  Haque, A.¹  Dege, M.⁴  Malysheva, M.L.⁵  Dege, N.⁶ 

[1] Department of Chemistry, College of Science, Sultan Qaboos University, PO Box 36 Al-Khod 123, Muscat, Sultanate of , Oman;Department of Chemistry, Taras Shevchenko National University of Kyiv, 64, Vladimirska Str., Kiev 01601, Ukraine;Ondokuz MayıSpraying Systems Company Turkey, Esentepe Mah. Kore Şan Sok., Serhan apt. No:3 Daire:3 Şehitleri Cad. Kaya Aldoğişli / İs University, Arts and Sciences Faculty, Department of Physics, Atakum 55139 Samsun, Turkey;stanbul, Turkey

关键词: CRYSTAL STRUCTURE;    HYDRAZINE;    2- HYDRAZINOPYRIDINE;    3,5-DI-TERT-BUTYL-4-HYDROXYBENZALDEHYDE;    HYDROGEN BONDING;    SCHIFF BASE;   

DOI  :  10.1107/S2056989017011707

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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 about the C=N bond is E. The dihedral angle between the rings is 18.1 (3)°. An inter­molecular N—H⋯N hydrogen bond generates an R22(8) ring motif. In the crystal, N—H⋯N hydrogen bonds connect pairs of mol­ecules, forming dimers. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state.

【 授权许可】

CC BY