Information card for entry 4113550

Structure parameters

• Formula: C31 H45 N O5
• Calculated formula: C31 H45 N O5
• SMILES: C(=O)(N1[C@H](CC=C[C@H]1C[C@H](CCC)OC(=O)C)CC(=O)C)O[C@@H]1CCCC[C@H]1C(C)(C)c1ccccc1
• Title of publication: Enantiocontrolled Synthesis of 2,6-Disubstituted Piperidines by Desymmetrization of meso-η-(3,4,5)-Dihydropyridinylmolybdenum Complexes. Application to the Total Synthesis of (-)-Dihydropinidine and (-)-Andrachcinidine
• Authors of publication: Chutian Shu; Lanny S. Liebeskind
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2878 - 2879
• a: 8.3482 ± 0.0005 Å
• b: 8.675 ± 0.0005 Å
• c: 40.331 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2920.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No