Information card for entry 4123205

Structure parameters

• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: O=C1C[C@@H]([C@H]2N(CC[C@@H]2C1)C(=O)OC)c1ccccc1.O=C1C[C@H]([C@@H]2N(CC[C@H]2C1)C(=O)OC)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: 8.483 ± 0.0002 Å
• b: 9.2698 ± 0.0002 Å
• c: 17.7426 ± 0.0004 Å
• α: 90°
• β: 92.575 ± 0.001°
• γ: 90°
• Cell volume: 1393.79 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0411
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No