Information card for entry 2218905

Structure parameters

• Chemical name: Methyl 2-acetonyl-4-hydroxy-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: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)CC(=O)C
• Title of publication: Methyl 2-acetonyl-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
• Authors of publication: Ahmad, Matloob; Latif Siddiqui, Hamid; Zia-ur-Rehman, Muhammad; Tizzard, Graham John; Ahmad, Saeed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1392
• a: 11.7982 ± 0.0003 Å
• b: 8.7206 ± 0.0002 Å
• c: 13.2474 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.99 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes