Information card for entry 2212613

Structure parameters

• Common name: Quinidine sesquihydrate
• Chemical name: (1S,3R,4S,8R,9S)-4-[hydroxy(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methyl]- 6-methoxyquinoline sesquihydrate
• Formula: C20 H27 N2 O3.5
• Calculated formula: C20 H27 N2 O3.5
• SMILES: c1cc(c2c(ccc(c2)OC)n1)[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)O.O.O
• Title of publication: Quinidine sesquihydrate
• Authors of publication: Min-Jie Guo; Shu-Juan Zhang; Dong-Lan Sun; Zhi Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1483 - o1484
• a: 12.0742 ± 0.001 Å
• b: 17.5445 ± 0.0015 Å
• c: 17.6675 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3742.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes