Information card for entry 7226400

Structure parameters

• Common name: Piroxicam-Saccharin cocrystal
• Formula: C22 H18 N4 O7 S2
• Calculated formula: C22 H18 N4 O7 S2
• SMILES: S1(=O)(=O)NC(=O)c2c1cccc2.S1(=O)(=O)N(C(=C([O-])c2ccccc12)C(=O)Nc1[nH+]cccc1)C
• Title of publication: An analysis of the experimental and theoretical charge density distributions of the piroxicam‒saccharin co-crystal and its constituents
• Authors of publication: Du, Jonathan J.; Váradi, Linda; Williams, Peter A.; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 85
• Pages of publication: 81578
• a: 9.516 ± 0.005 Å
• b: 10.397 ± 0.005 Å
• c: 12.669 ± 0.005 Å
• α: 66.973 ± 0.005°
• β: 71.019 ± 0.005°
• γ: 89.378 ± 0.005°
• Cell volume: 1081 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No