Information card for entry 4123202

Structure parameters

• Formula: C22 H23 N O3
• Calculated formula: C22 H23 N O3
• SMILES: O=C1C[C@H]2C[C@@H](N([C@@H]2CC1)C(=O)OCc1ccccc1)c1ccccc1.O=C1C[C@@H]2C[C@H](N([C@H]2CC1)C(=O)OCc1ccccc1)c1ccccc1
• Title of publication: Reversible C-C bond activation enables stereocontrol in rh-catalyzed carbonylative cycloadditions of aminocyclopropanes.
• Authors of publication: Shaw, Megan H.; McCreanor, Niall G.; Whittingham, William G.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 463 - 468
• a: 9.8946 ± 0.0007 Å
• b: 13.0231 ± 0.0009 Å
• c: 27.7287 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.043
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No