Information card for entry 2227811

Structure parameters

• Common name: Quinine sulfate dihydrate
• Chemical name: bis{(1<i>S</i>,2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-[(<i>R</i>)-hydroxy(6-methoxy- 4-quinolyl)methyl]-5-vinylquinuclidinium} sulfate dihydrate
• Formula: C40 H54 N4 O10 S
• Calculated formula: C40 H54 N4 O10 S
• SMILES: COc1ccc2c(c(ccn2)[C@@H](O)[C@H]2[NH+]3CC[C@@H](C2)[C@H](C3)C=C)c1.O.[O-]S(=O)(=O)[O-].COc1ccc2c(c(ccn2)[C@@H](O)[C@H]2[NH+]3CC[C@@H](C2)[C@H](C3)C=C)c1.O
• Title of publication: Redetermination of bis{(1<i>S</i>,2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-[(<i>R</i>)-hydroxy(6-methoxy-4-quinolyl)methyl]-5-vinylquinuclidinium} sulfate dihydrate
• Authors of publication: Mangwala Kimpende, Peter; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2443 - o2444
• a: 20.18 ± 0.007 Å
• b: 6.637 ± 0.002 Å
• c: 15.316 ± 0.006 Å
• α: 90°
• β: 113.288 ± 0.009°
• γ: 90°
• Cell volume: 1884.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes