Information card for entry 4102671

Structure parameters

• Formula: C28 H26 Br N2 O5
• Calculated formula: C28 H26 Br N3 O5
• SMILES: Brc1cccc(c1)[C@H]1N(Cc2ccccc2OC)[C@@H](c2ccc(cc2)OC)CC21C(=O)NC(=O)NC2=O
• 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: 12.5013 ± 0.0009 Å
• b: 6.8025 ± 0.0005 Å
• c: 14.8285 ± 0.0012 Å
• α: 90°
• β: 97.901 ± 0.005°
• γ: 90°
• Cell volume: 1249.05 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.177
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.3042
• Weighted residual factors for all reflections included in the refinement: 0.3356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No