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. 2018

Karim Chkirate, and Nada Kheira Sebbar, and Tuncer Hökelek, and Damodaran Krishnan, and Joel T Mague, and El Mokhtar Essassi
Laboratoire de Chimie Organique Hétérocyclique URAC 21, Pôle de Compétence Pharmacochimie, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.

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.

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