Information card for entry 2236745

Structure parameters

• Chemical name: 4-Methyl-3-phenyl-2,4-dihydropyrazolo[4,3-<i>c</i>][1,2]benzothiazine 5,5-dioxide
• Formula: C16 H13 N3 O2 S
• Calculated formula: C16 H13 N3 O2 S
• SMILES: S1(=O)(=O)N(c2c(n[nH]c2c2ccccc2)c2c1cccc2)C
• Title of publication: 4-Methyl-3-phenyl-2,4-dihydropyrazolo[4,3-<i>c</i>][1,2]benzothiazine 5,5-dioxide
• 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: 9
• Pages of publication: o2615 - o2616
• a: 12.1028 ± 0.0005 Å
• b: 16.3934 ± 0.0007 Å
• c: 7.0962 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1407.93 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes