Information card for entry 7214864

Structure parameters

• Formula: C22 H21 N3 O8 S
• Calculated formula: C22 H21 N3 O8 S
• SMILES: O.S1(=O)(=O)N(C(=C([O-])c2ccccc12)C(=O)Nc1[nH+]cccc1)C.Oc1cc(ccc1)C(=O)O
• 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: 9.1121 ± 0.0011 Å
• b: 9.9763 ± 0.0013 Å
• c: 11.9501 ± 0.0016 Å
• α: 78.5115 ± 0.0045°
• β: 86.2011 ± 0.0044°
• γ: 88.3753 ± 0.0045°
• Cell volume: 1062.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No