Information card for entry 2022429

Structure parameters

• Common name: Quininium aspirinate
• Chemical name: (<i>R</i>)-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-5-Ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol 2-acetoxybenzoate
• Formula: C29 H32 N2 O6
• Calculated formula: C29 H32 N2 O6
• SMILES: O=C([O-])c1c(OC(=O)C)cccc1.O[C@@H]([C@H]1[NH+]2CC[C@H]([C@@H](C=C)C2)C1)c1ccnc2c1cc(OC)cc2
• Title of publication: Mechanochemical synthesis insights and solid-state characterization of quininium aspirinate, a glass-forming drug‒drug salt
• Authors of publication: Harris, Nehemiah; Benedict, Jubilee; Dickie, Diane A.; Pagola, Silvina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 8.6256 ± 0.0012 Å
• b: 9.668 ± 0.0013 Å
• c: 30.557 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2548.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes