Information card for entry 2233586

Structure parameters

• Chemical name: 3,4-Dimethyl-2-(2-oxo-2-phenylethyl)-2<i>H</i>,4<i>H</i>- pyrazolo[4,3-<i>c</i>][1,2]benzothiazine-5,5-dione
• Formula: C19 H17 N3 O3 S
• Calculated formula: C19 H17 N3 O3 S
• SMILES: S1(=O)(=O)N(c2c(nn(c2C)CC(=O)c2ccccc2)c2ccccc12)C
• Title of publication: 3,4-Dimethyl-2-(2-oxo-2-phenylethyl)-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazine-5,5-dione
• Authors of publication: Aslam, Sana; Siddiqui, Hamid Latif; Ahmad, Matloob; Bukhari, Iftikhar Hussain; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o502
• a: 24.38 ± 0.006 Å
• b: 11.141 ± 0.004 Å
• c: 14.996 ± 0.005 Å
• α: 90°
• β: 120.76 ± 0.02°
• γ: 90°
• Cell volume: 3500 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes