Information card for entry 2022174

Structure parameters

• Common name: Celecoxib tetramethylurea monosolvate
• Chemical name: 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide tetramethylurea monosolvate
• Formula: C22 H26 F3 N5 O3 S
• Calculated formula: C22 H26 F3 N5 O3 S
• 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: 12.405 ± 0.0003 Å
• b: 8.9351 ± 0.0002 Å
• c: 22.5727 ± 0.0006 Å
• α: 90°
• β: 98.6702 ± 0.0013°
• γ: 90°
• Cell volume: 2473.36 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes