Information card for entry 2224319

Structure parameters

• Chemical name: Methyl 4-hydroxy-2-propyl-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Formula: C13 H15 N O5 S
• Calculated formula: C13 H15 N O5 S
• SMILES: c12ccccc1C(=C(C(=O)OC)N(CCC)S2(=O)=O)O
• Title of publication: Methyl 4-hydroxy-2-propyl-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Authors of publication: Arshad, Muhammad Nadeem; Zia-ur-Rehman, Muhammad; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3025
• a: 12.4398 ± 0.0006 Å
• b: 8.7538 ± 0.0005 Å
• c: 12.7288 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.11 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes