Information card for entry 7214110

Structure parameters

• Common name: Celecoxib-2-Pyrrolidinone
• Formula: C21 H21 F3 N4 O3 S
• Calculated formula: C21 H21 F3 N4 O3 S
• SMILES: S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N.O=C1CCCN1
• Title of publication: Celecoxib cocrystal polymorphs with cyclic amides: synthons of a sulfonamide drug with carboxamide coformers
• Authors of publication: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 24
• a: 11.0368 ± 0.0005 Å
• b: 8.6083 ± 0.0004 Å
• c: 12.0762 ± 0.0006 Å
• α: 90°
• β: 109.049 ± 0.005°
• γ: 90°
• Cell volume: 1084.51 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No