Information card for entry 2217797

Structure parameters

• Chemical name: Methyl 4-acetoxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Formula: C13 H13 N O6 S
• Calculated formula: C13 H13 N O6 S
• SMILES: c12ccccc1C(=C(C(=O)OC)N(C)S2(=O)=O)OC(=O)C
• Title of publication: Methyl 4-acetoxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Authors of publication: Ahmad, Matloob; Siddiqui, Hamid Latif; Ahmad, Saeed; Irfan Ashiq, Muhammad; Tizzard, Graham John
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o594
• a: 6.8917 ± 0.0005 Å
• b: 24.1814 ± 0.0017 Å
• c: 8.2861 ± 0.0005 Å
• α: 90°
• β: 97.876 ± 0.004°
• γ: 90°
• Cell volume: 1367.86 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes