（）-'-[(1-氯-3,4-二氢萘-2-基)亚甲基]苯甲酰肼一水合物的晶体结构、密度泛函理论及 Hirshfeld 表面分析

Crystal structure, DFT and Hirshfeld surface analysis of ()-'-[(1-chloro-3,4-di-hydro-naph-thal-en-2-yl)methyl-idene]benzohydrazide monohydrate.

作者信息

Arjun H A, Anil Kumar G N, Elancheran R, Kabilan S

机构信息

Drug Discovery Lab, Department of Chemistry, Annamalai University, Chidambaram 608002, Tamil Nadu, India.

Department of Physics, Ramaiah Institute of Technology, Bengaluru 560054, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Jan 3;76(Pt 2):132-136. doi: 10.1107/S2056989019017183. eCollection 2020 Feb 1.

In the title compound, CHClNO·HO, a benzohydrazide derivative, the dihedral angle between the mean plane of the di-hydro-naphthalene ring system and the phenyl ring is 17.1 (2)°. In the crystal, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds link the benzohydrazide and water mol-ecules, forming a layer parallel to the plane. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (45.7%) and H⋯C/C⋯H (20.2%) contacts.