Information card for entry 7214857

Structure parameters

• Formula: C22 H20 N4 O6 S
• Calculated formula: C22 H20 N4 O6 S
• SMILES: S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1[nH+]cccc1)C.O=C(O)c1c(N)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: 6.8637 ± 0.0006 Å
• b: 11.6363 ± 0.0011 Å
• c: 13.8047 ± 0.0012 Å
• α: 83.313 ± 0.004°
• β: 79.158 ± 0.005°
• γ: 73.738 ± 0.005°
• Cell volume: 1037.17 ± 0.16 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: 0.077
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No