Information card for entry 2001914

Structure parameters

• Chemical name: REL-(2R,3R,αS)-2-(α-acetoxy-4'-quinolinemethyl)-3-azabicyclo-[2.2.2]octane
• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: N12[C@@H]([C@H](C(CC1)CC2)OC(=O)C)[C@@H](c1ccnc2ccccc12)OC(=O)C.N12[C@H]([C@@H](C(CC1)CC2)OC(=O)C)[C@H](c1ccnc2ccccc12)OC(=O)C
• Title of publication: Quinine model study: stereospecific aldol condensation/reduction
• Authors of publication: South, B. E.; Kashyap, R. P.; Minter, D. A.; Krawiec, M.; Watson, W. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 3
• Pages of publication: 607 - 609
• a: 8.859 ± 0.003 Å
• b: 10.075 ± 0.004 Å
• c: 21.189 ± 0.007 Å
• α: 90°
• β: 95.62 ± 0.03°
• γ: 90°
• Cell volume: 1882.1 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0267
• Goodness-of-fit parameter for significantly intense reflections: 1.639
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No