Information card for entry 4108474

Structure parameters

• Formula: C22 H29 N O2
• Calculated formula: C22 H29 N O2
• SMILES: O[C@@H](c1ccccc1)C[C@@H]1N([C@@H](CCC1)C[C@H](O)c1ccccc1)C.O[C@H](C[C@@H]1N([C@H](C[C@H](O)c2ccccc2)CCC1)C)c1ccccc1
• Title of publication: Pd-Catalyzed Enantioselective Aerobic Oxidation of Secondary Alcohols: Applications to the Total Synthesis of Alkaloids
• Authors of publication: Shyam Krishnan; Jeffrey T. Bagdanoff; David C. Ebner; Yeeman K. Ramtohul; Uttam K. Tambar; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13745 - 13754
• a: 18.1917 ± 0.0012 Å
• b: 8.8565 ± 0.0006 Å
• c: 24.6411 ± 0.0017 Å
• α: 90°
• β: 107.826 ± 0.003°
• γ: 90°
• Cell volume: 3779.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.171
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No