Information card for entry 2009313

Structure parameters

• Common name: Celecoxib
• Chemical name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyazol-1-yl]benezenesulfonamide
• Formula: C17 H14 F3 N3 O2 S
• Calculated formula: C17 H14 F3 N3 O2 S
• SMILES: S(=O)(=O)(N)c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1
• Title of publication: Celecoxib, a COX-II inhibitor
• Authors of publication: Vasu Dev, R.; Shashi Rekha, K.; Vyas, K.; Mohanti, S. B.; Rajender Kumar, P.; Om Reddy, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• a: 10.136 ± 0.005 Å
• b: 16.778 ± 0.006 Å
• c: 5.066 ± 0.006 Å
• α: 97.62 ± 0.07°
• β: 100.65 ± 0.06°
• γ: 95.95 ± 0.04°
• Cell volume: 831.9 ± 1.1 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 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: 0.115
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections: 1.746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.881
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No