Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo-propyl-idene)-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-one.

ABSTRACT: The asymmetric unit of the title compound, C₁₆H₂₀N₂O₂, consists of two independent mol-ecules 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 inter-molecular C-H⋯O and complementary intra-molecular C-H⋯O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional inter-molecular C-H⋯O hydrogen bonds. The layers are further joined by C-H⋯π inter-actions. 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%) inter-actions.

SUBMITTER: Chkirate K 

PROVIDER: S-EPMC6218913 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature