Information card for entry 2221020

Structure parameters

• Chemical name: <i>N</i>-(2,3-Dimethylphenyl)-4-hydroxy-2-methyl-2<i>H</i>-1,2-benzothiazine- 3-carboxamide 1,1-dioxide
• Formula: C18 H18 N2 O4 S
• Calculated formula: C18 H18 N2 O4 S
• SMILES: S1(=O)(=O)N(C)C(=C(O)c2c1cccc2)C(=O)Nc1c(c(ccc1)C)C
• Title of publication: <i>N</i>-(2,3-Dimethylphenyl)-4-hydroxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide
• Authors of publication: Siddiqui, Waseeq Ahmad; Bukahari, Iftikhar Hussain; Zia-ur-Rehman, Muhammad; Khan, Islam Ullah; Tizzard, Graham John
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o644 - o645
• a: 10.2461 ± 0.0003 Å
• b: 8.5421 ± 0.0002 Å
• c: 19.8944 ± 0.0005 Å
• α: 90°
• β: 104.832 ± 0.001°
• γ: 90°
• Cell volume: 1683.21 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes