Information card for entry 7214114

Structure parameters

• Common name: Celecoxib-Valerolactam-Form-II
• Formula: C22 H23 F3 N4 O3 S
• Calculated formula: C22 H23 F3 N4 O3 S
• SMILES: S(=O)(=O)(c1ccc(n2c(c3ccc(cc3)C)cc(n2)C(F)(F)F)cc1)N.N1C(=O)CCCC1
• 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: 22.591 ± 0.002 Å
• b: 8.6211 ± 0.0008 Å
• c: 23.814 ± 0.002 Å
• α: 90°
• β: 102.163 ± 0.001°
• γ: 90°
• Cell volume: 4533.9 ± 0.7 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: 0.0762
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No