Information card for entry 4035177

Structure parameters

• Formula: C45 H64 O6
• Calculated formula: C45 H64 O6
• SMILES: O(c1cc2c(cc1C)C(CC12CC(c2c1cc(OC(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c(c2)C)(C)C)(C)C)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: Rhodium-Catalyzed Asymmetric Addition of Organoboronic Acids to Aldimines Using Chiral Spiro Monophosphite-Olefin Ligands: Method Development and Mechanistic Studies.
• Authors of publication: Shan, Huanyu; Zhou, Qiaoxia; Yu, Jinglu; Zhang, Shuoqing; Hong, Xin; Lin, Xufeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11873 - 11885
• a: 10.53555 ± 0.00014 Å
• b: 16.17984 ± 0.00019 Å
• c: 24.4076 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4160.61 ± 0.09 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No