Information card for entry 2205916

Structure parameters

• Chemical name: 1-Carboxymethyl-2-(hydroxyquinolin-4-ylmethyl)-5-vinyl-1- azoniabicyclo[2.2.2]octane
• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: O[C@@H]([C@H]1[N+]2(CC[C@H](C1)[C@@H](C2)C=C)CC(=O)[O-])c1ccnc2c1cccc2
• Title of publication: 1-Carboxylatomethyl-2-(hydroxyquinolin-4-ylmethyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane, a zwitterion of the Cinchona alkaloid complex
• Authors of publication: Li-Ping Zhang; Jian Lv; Yi , Li; Yong-Mei Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1855 - o1857
• a: 6.952 ± 0.002 Å
• b: 8.522 ± 0.003 Å
• c: 30.12 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.5 ± 1 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 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: 0.093
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes