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dc.contributor.authorHni, Brahim
dc.contributor.authorSebbar, Nada Kheira
dc.contributor.authorHökelek, Tuncer
dc.contributor.authorOuzidan, Younes
dc.contributor.authorMoussaif, Ahmed
dc.contributor.authorMague, Joel T.
dc.contributor.authorEssassi, El Mokhtar
dc.date.accessioned2021-06-03T09:14:59Z
dc.date.available2021-06-03T09:14:59Z
dc.date.issued2019
dc.identifier.issn2056-9890
dc.identifier.urihttp://dx.doi.org/10.1107/S2056989019002354
dc.identifier.urihttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399692/
dc.identifier.urihttp://hdl.handle.net/11655/24435
dc.description.abstractIn the title compound, the heterocyclic portion of the di­hydro­benzo­thia­zine unit adopts a shallow boat conformation. The propynyl substituent is nearly perpendicular to the plane formed by the rails of the boat. In the crystal, inversion dimers are formed by weak C—H⋯F hydrogen bonds with the dimers forming oblique stacks along the a-axis direction., The title compound, C18H12FNOS, is built up from a 4-fluoro­benzyl­idene moiety and a di­hydro­benzo­thia­zine unit with a propynyl substituent, with the heterocyclic portion of the di­hydro­benzo­thia­zine unit adopting a shallow boat conformation with the propynyl substituent nearly perpendicular to it. The two benzene rings are oriented at a dihedral angle of 43.02 (6)°. In the crystal, C—HFlurphen⋯FFlurphen (Flurphen = fluoro­phen­yl) hydrogen bonds link the mol­ecules into inversion dimers, enclosing R 2 2(8) ring motifs, with the dimers forming oblique stacks along the a-axis direction. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (33.9%), H⋯C/C⋯H (26.7%), H⋯F/F⋯H (10.9%) and C⋯C (10.6%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.
dc.language.isoen
dc.relation.isversionof10.1107/S2056989019002354
dc.rightsAttribution 4.0 United States
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleCrystal Structure, Hirshfeld Surface Analysis And Dft Study Of (2Z)-2-(4-Fluoro­Benzyl­Idene)-4-(Prop-2-Yn-1-Yl)-3,4-Di­Hydro-2H-1,4-Benzo­Thia­Zin-3-One
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 3
dc.description.indexPubMed
dc.description.indexWoS
dc.description.indexScopus


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Attribution 4.0 United States
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