Information card for entry 4002956

Structure parameters

• Common name: Celecixib
• Chemical name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• Formula: C17 H14 F3 N3 O2 S
• Calculated formula: C17 H14 F3 N3 O2 S
• SMILES: S(=O)(=O)(N)c1ccc(n2nc(C(F)(F)F)cc2c2ccc(cc2)C)cc1
• Title of publication: Exceptionally Elastic Single-Component Pharmaceutical Crystals
• Authors of publication: Wang, Kunlin; Mishra, Manish Kumar; Sun, Changquan Calvin
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1794
• a: 5.0627 ± 0.0005 Å
• b: 10.0139 ± 0.0011 Å
• c: 16.3981 ± 0.0017 Å
• α: 89.874 ± 0.004°
• β: 85.867 ± 0.003°
• γ: 80.53 ± 0.004°
• Cell volume: 817.84 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No