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


Chkirate K., Sebbar N. K. , HÖKELEK T. , Krishnan D., Mague J. T. , Essassi E. M.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.74, ss.1669-1682, 2018 (ESCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 74
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1107/s2056989018014779
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Sayfa Sayıları: ss.1669-1682

Özet

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)degrees. In the crystal, pairwise intermolecular C-H center dot center dot center dot O and complementary intramolecular C-H center dot center dot center dot O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional intermolecular C-H center dot center dot center dot O hydrogen bonds. The layers are further joined by C-H center dot center dot center dot pi interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (65.5%), H center dot center dot center dot C/C center dot center dot center dot H (16.0%) and H center dot center dot center dot O/O center dot center dot center dot H (15.8%) interactions.