Information card for entry 2022175

Structure parameters

• Common name: Celecoxib 1,3-dimethyltetrahydropyrimidin-2(1H)-one monosolvate
• Chemical name: 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one monosolvate
• Formula: C23 H26 F3 N5 O3 S
• Calculated formula: C23 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: 12.4495 ± 0.0017 Å
• b: 8.7822 ± 0.0013 Å
• c: 22.656 ± 0.003 Å
• α: 90°
• β: 97.861 ± 0.005°
• γ: 90°
• Cell volume: 2453.8 ± 0.6 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: 0.0469
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes