Information card for entry 2239539

Structure parameters

• Chemical name: 4-(Prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Formula: C11 H9 N O S
• Calculated formula: C11 H9 N O S
• SMILES: C#CCN1C(=O)CSc2c1cccc2
• Title of publication: 4-(Prop-2-ynyl)-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: 6
• Pages of publication: o641
• a: 9.005 ± 0.002 Å
• b: 10.889 ± 0.003 Å
• c: 10.341 ± 0.003 Å
• α: 90°
• β: 104.565 ± 0.007°
• γ: 90°
• Cell volume: 981.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes