Information card for entry 2242856

Structure parameters

• Chemical name: (2<i>Z</i>)-2-(4-Fluorobenzylidene)-4-(prop-2-yn-1-yl)-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Formula: C18 H12 F N O S
• Calculated formula: C18 H12 F N O S
• SMILES: S1c2ccccc2N(C(=O)C\1=C\c1ccc(F)cc1)CC#C
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT study of (2<i>Z</i>)-2-(4-fluorobenzylidene)-4-(prop-2-yn-1-yl)-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Authors of publication: Hni, Brahim; Sebbar, Nada Kheira; Hökelek, Tuncer; Ouzidan, Younes; Moussaif, Ahmed; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 372 - 377
• a: 4.0602 ± 0.0002 Å
• b: 13.8983 ± 0.0005 Å
• c: 14.262 ± 0.0005 Å
• α: 117.809 ± 0.002°
• β: 93.155 ± 0.002°
• γ: 94.416 ± 0.002°
• Cell volume: 705.96 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes