Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of (S)-10-propargyl-pyrrolo-[2,1-c][1,4]benzodiazepine-5,11-dione.

ABSTRACT: The title compound, C₁₅H₁₄N₂O₂, consists of pyrrole and benzodiazepine units linked to a propargyl moiety, where the pyrrole and diazepine rings adopt half-chair and boat conformations, respectively. The absolute configuration was assigned on the the basis of l-proline, which was used in the synthesis of benzodiazepine. In the crystal, weak C-H_Bnz⋯O_Diazp and C-H_Proprg⋯O_Diazp (Bnz = benzene, Diazp = diazepine and Proprg = proparg-yl) hydrogen bonds link the mol-ecules into two-dimensional networks parallel to the bc plane, enclosing R ₄ ⁴(28) ring motifs, with the networks forming oblique stacks along the a-axis direction. The Hirshfeld surface analysis of the c

SUBMITTER: Jeroundi D 

PROVIDER: S-EPMC7133028 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature