Information card for entry 7214854

Structure parameters

• Formula: C22 H18 F N3 O6 S
• Calculated formula: C22 H18 F N3 O6 S
• SMILES: OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ncccc1.Fc1cccc(C(=O)O)c1
• 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: 8.467 ± 0.0006 Å
• b: 11.1895 ± 0.0009 Å
• c: 12.295 ± 0.0009 Å
• α: 114.729 ± 0.004°
• β: 96.555 ± 0.004°
• γ: 98.491 ± 0.004°
• Cell volume: 1026.17 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No