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

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Naghiyev F. N., Khrustalev V. N., Dobrokhotova E. V., AKKURT M., Khalilov A. N., Bhattarai A., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.78, no.Pt 6, pp.568-573, 2022 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 78 Issue: Pt 6
  • Publication Date: 2022
  • Doi Number: 10.1107/s2056989022004777
  • Journal Name: Acta Crystallographica Section E: Crystallographic Communications
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
  • Page Numbers: pp.568-573
  • Keywords: crystal structure, cyclohexane conformation, hydrogen bond, van der Waals forces, Hirshfeld surface analysis, ONE-POT SYNTHESIS
  • Kayseri University Affiliated: No


© 2022 Naghiyev et al.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%).