Information card for entry 2022176

Structure parameters

• Common name: Celecoxib dimethyl sulfoxide monosolvate
• Chemical name: 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide dimethyl sulfoxide monosolvate
• Formula: C19 H20 F3 N3 O3 S2
• Calculated formula: C19 H20 F3 N3 O3 S2
• Title of publication: Intermolecular interactions and disorder in six isostructural celecoxib solvates
• Authors of publication: Bond, Andrew D.; Sun, Changquan C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• a: 11.9884 ± 0.0003 Å
• b: 9.023 ± 0.0003 Å
• c: 20.8537 ± 0.0006 Å
• α: 90°
• β: 100.391 ± 0.0009°
• γ: 90°
• Cell volume: 2218.78 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes