Information card for entry 2217447

Structure parameters

• Chemical name: 1-[(Diethylaminocarbonyl)methyl]-2-[hydroxy(6-methoxyquinolin-4-yl)methyl]- 5-vinyl-1-azoniabicyclo[2.2.2]octane chloride monohydrate
• Formula: C26 H38 Cl N3 O4
• Calculated formula: C26 H36 Cl N3 O4
• SMILES: O(c1cc2c(cc1)nccc2[C@@H](O)[C@H]1[N+]2(C[C@@H]([C@H](C1)CC2)C=C)CC(=O)N(CC)CC)C.[Cl-].O
• Title of publication: 1-[(Diethylaminocarbonyl)methyl]-2-[hydroxy(6-methoxyquinolin-4-yl)methyl]-5-vinyl-1-azoniabicyclo[2.2.2]octane chloride monohydrate
• Authors of publication: Li-Ping Zhang; Lin-Juan Wei; Ming-Qing Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o518 - o518
• a: 8.2213 ± 0.0012 Å
• b: 17.441 ± 0.003 Å
• c: 18.161 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2604.1 ± 0.7 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 K
• Number of distinct elements: 5
• 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: 0.1105
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes