Information card for entry 2235194

Structure parameters

• Chemical name: 2-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>- pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)acetic acid
• Formula: C13 H13 N3 O4 S
• Calculated formula: C13 H13 N3 O4 S
• SMILES: S1(=O)(=O)N(c2c(nn(c2C)CC(=O)O)c2c1cccc2)C
• Title of publication: 2-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)acetic acid
• Authors of publication: Aslam, Sana; Siddiqui, Hamid Latif; Ahmad, Matloob; Zia-ur-Rehman, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1970 - o1971
• a: 10.495 ± 0.004 Å
• b: 8.415 ± 0.002 Å
• c: 15.136 ± 0.006 Å
• α: 90°
• β: 91.034 ± 0.019°
• γ: 90°
• Cell volume: 1336.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes