Information card for entry 2223819

Structure parameters

• Chemical name: (5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)(6-methoxy-3-quinolyl)methanol methanol solvate
• Formula: C21 H28 N2 O3
• Calculated formula: C21 H28 N2 O3
• SMILES: O[C@@H]([C@H]1N2CC[C@H](C1)[C@@H](C2)C=C)c1ccnc2c1cc(OC)cc2.OC
• Title of publication: (5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)(6-methoxy-3-quinolyl)methanol methanol solvate
• Authors of publication: Muramulla, Savitha; Arman, Hadi D.; Zhao, Cong-Gui; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2962
• a: 9.5374 ± 0.0013 Å
• b: 12.9842 ± 0.0017 Å
• c: 15.871 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.4 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes