Information card for entry 7129117

Structure parameters

• Formula: C14 H16 F N O3
• Calculated formula: C14 H16 F N O3
• SMILES: c1c(ccc2c1[C@@H]([C@@H](CC2)C(=O)OC)NC(=O)C)F
• Title of publication: Nickel-catalyzed enantioselective umpolung hydrogenation for stereoselective synthesis of β-amido esters.
• Authors of publication: Zhou, Jianrong Steve; Guo, Siyu; Zhao, Xiaohu; Chi, Yonggui Robin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 87
• Pages of publication: 11501 - 11504
• a: 5.1221 ± 0.0002 Å
• b: 14.0899 ± 0.0005 Å
• c: 18.2239 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.22 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No