Information card for entry 2204860

Structure parameters

• Chemical name: 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
• Formula: C16 H14 N2 O3 S
• Calculated formula: C16 H14 N2 O3 S
• SMILES: o1nc(c(c1C)c1ccc(cc1)S(=O)(=O)N)c1ccccc1
• Title of publication: Valdecoxib, a non-steroidal anti-inflammatory drug
• Authors of publication: S. M. Malathy Sony; P. Charles; M. N. Ponnuswamy; H. S. Yathirajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o108 - o110
• a: 12.872 ± 0.002 Å
• b: 9.282 ± 0.003 Å
• c: 24.761 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2958.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes