dc.contributor.author | El Ghayati, Lhoussaine | |
dc.contributor.author | Ramli, Youssef | |
dc.contributor.author | Hökelek, Tuncer | |
dc.contributor.author | Labd Taha, Mohamed | |
dc.contributor.author | Mague, Joel T. | |
dc.contributor.author | Essassi, El Mokhtar | |
dc.date.accessioned | 2021-06-03T09:14:58Z | |
dc.date.available | 2021-06-03T09:14:58Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 2056-9890 | |
dc.identifier.uri | http://dx.doi.org/10.1107/S2056989018017565 | |
dc.identifier.uri | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323877/ | |
dc.identifier.uri | http://hdl.handle.net/11655/24428 | |
dc.description.abstract | In the title compound, 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—H⋯O hydrogen bonds. In the crystal, inversion-related molecules form dimers through intermolecular N—H⋯O hydrogen bonds with the dimers associated along the b-axis direction by slipped π-stacking interactions between the pyridyl and dihydropyran rings., 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⋯ODhydp hydrogen bonds, forming inversion-related dimers with R 2 2(26) ring motifs. The dimers are further connected along the b-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. | |
dc.language.iso | en | |
dc.relation.isversionof | 10.1107/S2056989018017565 | |
dc.rights | Attribution 4.0 United States | |
dc.rights | info:eu-repo/semantics/openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | 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 | |
dc.type | info:eu-repo/semantics/article | |
dc.type | info:eu-repo/semantics/publishedVersion | |
dc.relation.journal | Acta Crystallographica Section E: Crystallographic Communications | |
dc.contributor.department | Fizik Mühendisliği | |
dc.identifier.volume | 75 | |
dc.identifier.issue | Pt 1 | |
dc.description.index | PubMed | |
dc.description.index | WoS | |
dc.description.index | Scopus | |