Information card for entry 1506158

Structure parameters

• Formula: C37 H32 N2 O7
• Calculated formula: C37 H32 N2 O7
• SMILES: O1C(=O)[C@@H](N([C@H]([C@H]1c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)[C@@H](OC(=O)C)c1ccnc2ccc(OC)cc12.O1C(=O)[C@H](N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)[C@H](OC(=O)C)c1ccnc2ccc(OC)cc12
• Title of publication: Synthetic studies on quinine: quinuclidine construction via a ketone enolate regio- and diastereoselective Pd-mediated allylic alkylation.
• Authors of publication: Johns, Deidre M.; Mori, Makoto; Williams, Robert M.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4051 - 4054
• a: 12.246 ± 0.0003 Å
• b: 23.6665 ± 0.0006 Å
• c: 11.8579 ± 0.0003 Å
• α: 90°
• β: 113.398 ± 0.001°
• γ: 90°
• Cell volume: 3154.05 ± 0.14 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No