Information card for entry 7214867

Structure parameters

• Formula: C22 H18 F N3 O6 S
• Calculated formula: C22 H18 F N3 O6 S
• SMILES: Fc1ccc(cc1)C(=O)O.S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1[nH+]cccc1)C
• 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: 6.7753 ± 0.0003 Å
• b: 11.4738 ± 0.0004 Å
• c: 13.7702 ± 0.0006 Å
• α: 80.079 ± 0.002°
• β: 81.802 ± 0.002°
• γ: 76.925 ± 0.002°
• Cell volume: 1021.12 ± 0.07 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: 0.0498
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No