Information card for entry 4125319

Structure parameters

• Formula: C16 H23 N O3
• Calculated formula: C16 H23 N O3
• SMILES: O=C(CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C
• Title of publication: Catalytic Asymmetric Synthesis of Chiral γ-Amino Ketones via Umpolung Reactions of Imines
• Authors of publication: Hu, Lin; Wu, Yongwei; Li, Zhe; Deng, Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• a: 5.344 ± 0.0001 Å
• b: 10.8072 ± 0.0003 Å
• c: 26.8774 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1552.27 ± 0.07 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: 0.0265
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No