Information card for entry 4130997

Structure parameters

• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: c1ccccc1COC(=O)N1C[C@H]2CC(=O)C[C@H]([C@@H]2C1)C1CCCCC1.c1ccccc1COC(=O)N1C[C@@H]2CC(=O)C[C@@H]([C@H]2C1)C1CCCCC1
• Title of publication: New Initiation Modes for Directed Carbonylative C-C Bond Activation: Rhodium-Catalyzed (3 + 1 + 2) Cycloadditions of Aminomethylcyclopropanes.
• Authors of publication: Wang, Gang-Wei; McCreanor, Niall G.; Shaw, Megan H.; Whittingham, William G.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13501 - 13504
• a: 6.4374 ± 0.0008 Å
• b: 9.2636 ± 0.0013 Å
• c: 32.837 ± 0.004 Å
• α: 90°
• β: 90.103 ± 0.005°
• γ: 90°
• Cell volume: 1958.2 ± 0.4 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: 0.0357
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No