Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine

Author:

El Ghayati Lhoussaine,Ramli YoussefORCID,Hökelek Tuncer,Labd Taha Mohamed,Mague Joel T.ORCID,Essassi El Mokhtar

Abstract

The title compound, C20H17N3O3[systematic name: 2-(6-methyl-2,4-dioxopyran-3-ylidene)-4-(pyridin-4-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine], is built up from a benzodiazepine ring system linked to pyridyl and pendant dihydropyran rings, where the benzene and pyridyl rings are oriented at a dihedral angle of 43.36 (6)°. The pendant dihydropyran ring is rotationally disordered in a 90.899 (3):0.101 (3) ratio with the orientation of each component largely determined by intramolecular N—HDiazp...ODhydp(Diazp = diazepine and Dhydp = dihydropyran) hydrogen bonds. In the crystal, molecules are linked via pairs of weak intermolecular N—HDiazp...ODhydphydrogen bonds, forming inversion-related dimers withR22(26) ring motifs. The dimers are further connected along theb-axis direction by π–π stacking interactions between the pendant dihydropyran and pyridyl rings with centroid–centroid distances of 3.833 (3) Å and a dihedral angle of 14.51 (2)°. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (50.1%), H...C/C...H (17.7%), H...O/O...H (16.8%), C...C (7.7%) and H...N/N...H (5.3%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing.

Funder

Tulane University

Hacettepe University Scientific Research Project Unit

Publisher

International Union of Crystallography (IUCr)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

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