Information card for entry 2231442

Structure parameters

• Chemical name: Methyl 4-hydroxy-2-methoxycarbonylmethyl-1,1-dioxo-1,2-dihydro-1λ^6^,2-benzothiazine-3-carboxylate
• Formula: C13 H13 N O7 S
• Calculated formula: C13 H13 N O7 S
• SMILES: COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)OC
• Title of publication: Methyl 4-hydroxy-2-methoxycarbonylmethyl-1,1-dioxo-1,2-dihydro-1λ^6^,2-benzothiazine-3-carboxylate
• Authors of publication: Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Ahmad, Sheikh Asrar; Rafique, H. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2527
• a: 8.9128 ± 0.0014 Å
• b: 12.414 ± 0.002 Å
• c: 13.443 ± 0.002 Å
• α: 79.784 ± 0.002°
• β: 72.981 ± 0.003°
• γ: 88.503 ± 0.003°
• Cell volume: 1399.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes