3-苯甲酰基-6-(1,3-二氧代-1-苯基丁烷-2-基)-2-羟基-2-甲基-4-苯基环己烷-1,1-二甲腈的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenyl-butan-2-yl)-2-hy-droxy-2-methyl-4-phenyl-cyclo-hexane-1,1-dicarbo-nitrile.

作者信息

Naghiyev Farid N, Khrustalev Victor N, Dobrokhotova Ekaterina V, Akkurt Mehmet, Khalilov Ali N, Bhattarai Ajaya, Mamedov İbrahim G

机构信息

Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az 1148, Baku, Azerbaijan.

Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow 117198, Russian Federation.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 May 13;78(Pt 6):568-573. doi: 10.1107/S2056989022004777. eCollection 2022 Jun 1.

The central cyclo-hexane ring of the title compound, CHNO, adopts a chair conformation, with puckering parameters = 0.618 (2) Å, θ = 176.72 (19)° and φ = 290 (3)°. In the crystal, mol-ecules are linked by O-H⋯O, C-H⋯O and C-H⋯N hydrogen bonds, forming layers parallel to (100). These layers are linked by weak C-H⋯π inter-actions and van der Waals forces. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are H⋯H (41.2% contribution), C⋯H/H⋯C (20.3%), O⋯H/H⋯O (17.8%) and N⋯H/H⋯N (10.6%).