Information card for entry 2021405

Structure parameters

• Formula: C34 H32 N6 O12 S2
• Calculated formula: C34 H32 N6 O12 S2
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.OC(=O)CCC(=O)O
• Title of publication: An acetonitrile-solvated cocrystal of piroxicam and succinic acid with co-existing zwitterionic and non-ionized piroxicam molecules
• Authors of publication: Liu, Xiaojiao; Michalchuk, Adam A. L.; Pulham, Colin R.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 29 - 37
• a: 7.6779 ± 0.0009 Å
• b: 8.4177 ± 0.0009 Å
• c: 14.3934 ± 0.001 Å
• α: 79.528 ± 0.008°
• β: 74.65 ± 0.008°
• γ: 72.82 ± 0.01°
• Cell volume: 851.61 ± 0.16 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0618
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No