Information card for entry 2224320

Structure parameters

• Common name: Methyl 4-hydroxy-2-(prop-2-en-1-yl)-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Chemical name: Methyl 2-allyl-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Formula: C13 H13 N O5 S
• Calculated formula: C13 H13 N O5 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)CC=C
• Title of publication: Methyl 2-allyl-4-hydroxy-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: o3077
• a: 12.4289 ± 0.001 Å
• b: 8.3706 ± 0.0008 Å
• c: 13.0132 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1353.9 ± 0.2 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: 0.1035
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes