dc.contributor.author | Hni, Brahim | |
dc.contributor.author | Sebbar, Nada Kheira | |
dc.contributor.author | Hökelek, Tuncer | |
dc.contributor.author | Ouzidan, Younes | |
dc.contributor.author | Moussaif, Ahmed | |
dc.contributor.author | Mague, Joel T. | |
dc.contributor.author | Essassi, El Mokhtar | |
dc.date.accessioned | 2021-06-03T09:14:59Z | |
dc.date.available | 2021-06-03T09:14:59Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 2056-9890 | |
dc.identifier.uri | http://dx.doi.org/10.1107/S2056989019002354 | |
dc.identifier.uri | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399692/ | |
dc.identifier.uri | http://hdl.handle.net/11655/24435 | |
dc.description.abstract | In 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.iso | en | |
dc.relation.isversionof | 10.1107/S2056989019002354 | |
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, 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.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 3 | |
dc.description.index | PubMed | |
dc.description.index | WoS | |
dc.description.index | Scopus | |