Information card for entry 7214855

Structure parameters

• Formula: C22 H18 N4 O8 S
• Calculated formula: C22 H18 N4 O8 S
• SMILES: O=N(=O)c1cccc(C(=O)O)c1.c1nc(NC(=O)C2=C(O)c3c(S(=O)(=O)N2C)cccc3)ccc1
• 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: 8.2304 ± 0.0004 Å
• b: 10.8476 ± 0.0006 Å
• c: 13.7358 ± 0.0007 Å
• α: 68.2669 ± 0.0028°
• β: 75.0863 ± 0.0028°
• γ: 69.1073 ± 0.0027°
• Cell volume: 1053.11 ± 0.1 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: 0.062
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No