Information card for entry 2204976

Structure parameters

• Chemical name: 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide ethyl methyl ketone hemisolvate
• Formula: C18 H18 N2 O3.5 S
• Calculated formula: C18 H18 N2 O3.5 S
• Title of publication: A pseudopolymorph of valdecoxib
• Authors of publication: Yathirajan, Hemmige S.; Narasegowda, Rajenahally S.; Nagarajab, Padmarajaiah; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o179 - o181
• a: 13.0201 ± 0.0014 Å
• b: 7.793 ± 0.0005 Å
• c: 17.3305 ± 0.0019 Å
• α: 90°
• β: 94.373 ± 0.009°
• γ: 90°
• Cell volume: 1753.3 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes