Information card for entry 7214866

Structure parameters

• Formula: C23 H21 N3 O6 S
• Calculated formula: C23 H21 N3 O6 S
• SMILES: OC(=O)c1cccc(c1)C.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: 9.4317 ± 0.0002 Å
• b: 11.394 ± 0.0003 Å
• c: 20.4344 ± 0.0004 Å
• α: 90°
• β: 99.979 ± 0.001°
• γ: 90°
• Cell volume: 2162.76 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0881
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No