Information card for entry 7214863

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-])c2ccccc12)C(=O)Nc1[nH+]cccc1)C.OC(=O)c1cc(F)ccc1
• 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: 10.415 ± 0.011 Å
• b: 21.17 ± 0.02 Å
• c: 9.557 ± 0.01 Å
• α: 90°
• β: 100.053 ± 0.013°
• γ: 90°
• Cell volume: 2075 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1437
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No