Information card for entry 2206563

Structure parameters

• Chemical name: Ethyl 3-methyl-1-oxo-4H-1,4-benzothiazine-2-carboxylate
• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: S1(=O)c2c(NC(=C1C(=O)OCC)C)cccc2
• Title of publication: Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate
• Authors of publication: Mehmet Akkurt; Sevim Türktekin; Yamna Baryala; Abdelfettah Zerzouf; Moussa Salem; El-Mokhtar Essassi; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2716 - o2717
• a: 12.9935 ± 0.0013 Å
• b: 33.042 ± 0.004 Å
• c: 11.1555 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4789.4 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No