Information card for entry 7214852

Structure parameters

• Formula: C22 H18 Br N3 O6 S
• Calculated formula: C22 H18 Br N3 O6 S
• SMILES: Brc1cc(C(=O)O)ccc1.S1(=O)(=O)N(C(=C(O)c2ccccc12)C(=O)Nc1ncccc1)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: 8.2526 ± 0.0008 Å
• b: 11.0759 ± 0.001 Å
• c: 13.7895 ± 0.0018 Å
• α: 101.575 ± 0.005°
• β: 105.505 ± 0.006°
• γ: 111.738 ± 0.004°
• Cell volume: 1063.1 ± 0.2 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: 0.047
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No