Information card for entry 4123201

Structure parameters

• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: C1C[C@@H]2CC(=O)CC[C@H]2N1C(=O)OCc1ccccc1.C1C[C@H]2CC(=O)CC[C@@H]2N1C(=O)OCc1ccccc1
• 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: 6.2758 ± 0.0004 Å
• b: 28.5924 ± 0.0019 Å
• c: 7.9866 ± 0.0005 Å
• α: 90°
• β: 101.622 ± 0.005°
• γ: 90°
• Cell volume: 1403.74 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No