Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile

The central cyclohexane 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, molecules are linked by O - HO, C - HO and C - HN hydrogen bonds, forming layers parallel to (100). These layers are linked by weak C - Hπ interactions and van der Waals forces. A Hirshfeld surface analysis indicates that the contributions from the most prevalent interactions are HH (41.2% contribution), CH/HC (20.3%), OH/HO (17.8%) and NH/HN (10.6%). © 2022 Naghiyev et al.

Authors
Naghiyev F.N. , Khrustalev V.N. , Dobrokhotova E.V. , Akkurt M. , Khalilov A.N. , Bhattarai A. , Mamedov İ.G. , Weil M.
Journal
Acta Crystallographica Section E: Crystallographic Communications
Publisher
International Union of Crystallography
Number of issue
Pt 6
Language
English
Pages
568-573
Status
Published
Link
External link
DOI
10.1107/S2056989022004777
Volume
78
Year
2022
Organizations
  • 1 Department of Chemistry, Baku State University, Z. Khalilov str. 23, Baku, Az 1148, 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, Kayseri, 38039, Turkey
  • 5 'Composite Materials' Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev str. 135, Baku, Az 1063, Azerbaijan
  • 6 Department of Chemistry, M.M.A.M.C. (Tribhuvan University), Biratnagar, Nepal
  • 7 Vienna University of Technology, Austria
Keywords
crystal structure; cyclohexane conformation; Hirshfeld surface analysis; hydrogen bond; van der Waals forces
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