Information card for entry 2230724

Structure parameters

• Chemical name: Methyl 4-hydroxy-2-isopropyl-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate
• Formula: C13 H15 N O5 S
• Calculated formula: C13 H15 N O5 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)C(C)C
• Title of publication: Methyl 4-hydroxy-2-isopropyl-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate
• Authors of publication: Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Rafique, H. M.; Holman, K. Travis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1823 - o1824
• a: 11.3896 ± 0.0006 Å
• b: 9.8421 ± 0.0005 Å
• c: 12.768 ± 0.0007 Å
• α: 90°
• β: 105.782 ± 0.001°
• γ: 90°
• Cell volume: 1377.31 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes