Information card for entry 2021404

Structure parameters

• Common name: Piroxicam‒succinic acid‒acetonitrile (4/1/2)
• Chemical name: 4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-1,2-benzothiazine-3-\ carboxamide 1,1-dioxide‒succinic acid‒acetonitrile (4/1/2)
• Formula: C68 H64 N14 O20 S4
• Calculated formula: C68 H64 N14 O20 S4
• SMILES: S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1[nH+]cccc1)C.S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1[nH+]cccc1)C.S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.O=C(O)CCC(=O)O.N#CC.N#CC
• 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: 9.1561 ± 0.0003 Å
• b: 12.766 ± 0.0005 Å
• c: 15.1022 ± 0.0005 Å
• α: 83.03 ± 0.003°
• β: 75.313 ± 0.003°
• γ: 83.972 ± 0.003°
• Cell volume: 1689.87 ± 0.11 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: 0.0427
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes