Information card for entry 2229333

Structure parameters

• Chemical name: Methyl 2-(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)acetate
• Formula: C11 H11 N O3 S
• Calculated formula: C11 H11 N O3 S
• SMILES: c1cccc2c1SCC(=O)N2CC(=O)OC
• Title of publication: Methyl 2-(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)acetate
• Authors of publication: Barryala, Yamna; Massip, Stéphane; Lazar, Saïd; Essassi, El Mokhtar; Zouihri, Hafid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o724
• a: 17.347 ± 0.005 Å
• b: 8.724 ± 0.002 Å
• c: 7.274 ± 0.001 Å
• α: 90°
• β: 98.71 ± 0.02°
• γ: 90°
• Cell volume: 1088.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes