Information card for entry 4102670

Structure parameters

• Formula: C28 H27 N O5
• Calculated formula: C28 H27 N O5
• SMILES: COc1ccc(cc1)[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2c3ccccc3c3ccccc3CN12
• Title of publication: Dynamic Kinetic Asymmetric Synthesis of Substituted Pyrrolidines from Racemic Cyclopropanes and Aldimines: Reaction Development and Mechanistic Insights
• Authors of publication: Andrew T. Parsons; Austin G. Smith; Andrew J. Neel; Jeffrey S. Johnson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9688 - 9692
• a: 8.8298 ± 0.0002 Å
• b: 11.8871 ± 0.0003 Å
• c: 21.7347 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.29 ± 0.1 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: 0.0403
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No