Information card for entry 7214113

Structure parameters

• Common name: Celecoxib-Valerolactam-Form-I
• Formula: C22 H23 F3 N4 O3 S
• Calculated formula: C22 H23 F3 N4 O3 S
• SMILES: S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N.N1CCCCC1=O
• 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: 8.7346 ± 0.0006 Å
• b: 11.2689 ± 0.001 Å
• c: 12.2391 ± 0.0009 Å
• α: 81.622 ± 0.007°
• β: 87.56 ± 0.006°
• γ: 73.363 ± 0.007°
• Cell volume: 1141.94 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1207
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No