Synthesis, crystal structure and Hirshfeld surface analysis of 3-(4,4-dimethyl-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-yl-idene)-6-methyl-3,4-di-hydro-2H-pyran-2,4-dione.

ABSTRACT: The title compound, C₁₇H₁₈N₂O₃, is constructed from a benzodiazepine ring system linked to a pendant di-hydro-pyran ring, where the benzene and pendant di-hydro-pyran rings are oriented at a dihedral angle of 15.14?(4)°. Intra-molecular N-H_Diazp?O_Dhydp and C-H_Diazp?O_Dhydp (Diazp = diazepine and Dhydp = di-hydro-pyran) hydrogen bonds link the seven-membered diazepine ring to the pendant di-hydro-pyran ring, enclosing S(6) ring motifs. In the crystal, N-H_Diazp?O_Dhydp hydrogen bonds link the mol-ecules into infinite chains along [10]. These chains are further linked via C-H_Bnz?O_Dhydp, C-H_Dhydp?O_Dhydp and C-H_Mth?O_Dhydp (Bnz = benzene and Mth = meth-yl) hydrogen bonds, forming a three-dimensional network. The observed weak C-H_Diazp ? ? inter-action may further stabilize the structure. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (51.1%), H?C/C?H (25.3%) and H?O/O?H (20.3%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing.

SUBMITTER: Samba M 

PROVIDER: S-EPMC6362647 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature