Information card for entry 2239489

Structure parameters

• Chemical name: (2<i>Z</i>)-2-Benzylidene-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Formula: C18 H13 N O S
• Calculated formula: C18 H13 N O S
• SMILES: C#CCN1C(=O)C(=C/c2ccccc2)/Sc2c1cccc2
• Title of publication: (2<i>Z</i>)-2-Benzylidene-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Authors of publication: Sebbar, Nada Kheira; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o614
• a: 9.0254 ± 0.0013 Å
• b: 7.7388 ± 0.0012 Å
• c: 42.488 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2967.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes