Information card for entry 2216143

Structure parameters

• Chemical name: <i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2<i>H</i>-1,2-benzothiazine- 3-carboxamide 1,1-dioxide dimethyl sulfoxide solvate
• Formula: C18 H19 N3 O6 S2
• Calculated formula: C18 H19 N3 O6 S2
• SMILES: N1S(=O)(=O)c2ccccc2C(=C1C(=O)Nc1c(cccc1)C(=O)N)O.S(=O)(C)C
• Title of publication: <i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide dimethyl sulfoxide solvate
• Authors of publication: Zia-ur-Rehman, Muhammad; Choudary, Jamil Anwar; Elsegood, Mark R. J.; Siddiqui, Hamid Latif; Weaver, George W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4215 - o4216
• a: 8.8314 ± 0.0005 Å
• b: 9.1405 ± 0.0005 Å
• c: 24.5041 ± 0.0014 Å
• α: 90°
• β: 96.499 ± 0.002°
• γ: 90°
• Cell volume: 1965.34 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes