Information card for entry 7214859

Structure parameters

• Formula: C22 H18 Cl N3 O6 S
• Calculated formula: C22 H18 Cl N3 O6 S
• SMILES: CN1S(=O)(=O)c2ccccc2C([O-])=C1C(=O)Nc1[nH+]cccc1.Clc1c(C(=O)O)cccc1
• 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: 19.768 ± 0.017 Å
• b: 6.917 ± 0.006 Å
• c: 31.56 ± 0.03 Å
• α: 90°
• β: 100.693 ± 0.012°
• γ: 90°
• Cell volume: 4240 ± 7 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: 0.1874
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No