Information card for entry 7214856

Structure parameters

• Formula: C22 H18 F N3 O6 S
• Calculated formula: C22 H18 F N3 O6 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.Fc1ccc(C(=O)O)cc1
• Title of publication: Tautomerisation and polymorphism in molecular complexes of piroxicam with mono-substituted benzoic acids
• Authors of publication: Wales, Craig; Thomas, Lynne H.; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7264
• a: 24.4459 ± 0.0003 Å
• b: 24.4459 ± 0.0003 Å
• c: 6.9701 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4165.35 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No