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

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

doi:10.1107/S2056989022004777

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

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

Authors

Farid N Naghiyev¹, Victor N Khrustalev^{2

3}, Ekaterina V Dobrokhotova², Mehmet Akkurt⁴, Ali N Khalilov^{5

1}, Ajaya Bhattarai⁶, İbrahim G Mamedov¹

Affiliations

¹ Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az 1148, Baku, Azerbaijan.
² Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow 117198, Russian Federation.
³ N. D. Zelinsky Institute of Organic Chemistry RAS, Leninsky Prosp. 47, Moscow 119991, Russian Federation.
⁴ Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
⁵ 'Composite Materials' Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev str. 135, Az 1063, Baku, Azerbaijan.
⁶ Department of Chemistry, M.M.A.M.C. (Tribhuvan University), Biratnagar, Nepal.

Abstract

The central cyclo-hexane ring of the title compound, C₃₂H₂₈N₂O₄, adopts a chair conformation, with puckering parameters Q _T = 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%).

Keywords: Hirshfeld surface analysis; crystal structure; cyclohexane conformation; hydrogen bond; van der Waals forces.

Grants and funding

Funding for this research was provided by: Ministry of Science and Higher Education of the Russian Federation (award No. 075-03-2020-223 (FSSF-2020-0017).