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dc.contributor.authorEl Ghayati, Lhoussaine
dc.contributor.authorRamli, Youssef
dc.contributor.authorHökelek, Tuncer
dc.contributor.authorLabd Taha, Mohamed
dc.contributor.authorMague, Joel T.
dc.contributor.authorEssassi, El Mokhtar
dc.date.accessioned2021-06-03T09:14:58Z
dc.date.available2021-06-03T09:14:58Z
dc.date.issued2019
dc.identifier.issn2056-9890
dc.identifier.urihttp://dx.doi.org/10.1107/S2056989018017565
dc.identifier.urihttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323877/
dc.identifier.urihttp://hdl.handle.net/11655/24428
dc.description.abstractIn 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.isoen
dc.relation.isversionof10.1107/S2056989018017565
dc.rightsAttribution 4.0 United States
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleCrystal 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.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.relation.journalActa Crystallographica Section E: Crystallographic Communications
dc.contributor.departmentFizik Mühendisliği
dc.identifier.volume75
dc.identifier.issuePt 1
dc.description.indexPubMed
dc.description.indexWoS
dc.description.indexScopus


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Attribution 4.0 United States
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