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Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

  • Karim Chkirate
  • , Nada Kheira Sebbar
  • , Tuncer Hökelek
  • , Damodaran Krishnan
  • , Joel T. Mague
  • , El Mokhtar Essassi

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

The asymmetric unit of the title compound, C16H20N2O2, consists of two independent molecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise intermolecular C - H⋯O and complementary intramolecular C - H⋯O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional intermolecular C - H⋯O hydrogen bonds. The layers are further joined by C - H⋯π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.5%), H⋯C/C⋯H (16.0%) and H⋯O/O⋯H (15.8%) interactions.

Original languageEnglish
Pages (from-to)1669-1673
Number of pages5
JournalActa Crystallographica Section E: Crystallographic Communications
Volume74
DOIs
Publication statusPublished - 2018

Keywords

  • Hirshfeld surface
  • benzodiazepine
  • crystal structure
  • hydrogen bond
  • π-stacking

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