Information card for entry 4128947

Structure parameters

• Formula: C17 H27 N O4
• Calculated formula: C17 H27 N O4
• SMILES: O(CC)C(=O)C1=C(NC(=C(C1)C(=O)OCC)C(C)C)C(C)C
• Title of publication: Coordination-Induced Stereocontrol over Carbocations: Asymmetric Reductive Deoxygenation of Racemic Tertiary Alcohols.
• Authors of publication: Isomura, Mayuko; Petrone, David A.; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4738 - 4748
• a: 8.03546 ± 0.00005 Å
• b: 17.81899 ± 0.00011 Å
• c: 11.97478 ± 0.00007 Å
• α: 90°
• β: 96.1556 ± 0.0006°
• γ: 90°
• Cell volume: 1704.71 ± 0.018 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0403
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No