Information card for entry 1550038

Structure parameters

• Formula: C12 H14 F N O3
• Calculated formula: C12 H14 F N O3
• SMILES: c1(ccccc1)[C@@H]([C@H](C(=O)OC)F)NC(=O)C
• Title of publication: A cheap metal for a challenging task: nickel-catalyzed highly diastereo- and enantioselective hydrogenation of tetrasubstituted fluorinated enamides
• Authors of publication: Guan, Yu-Qing; Han, Zhengyu; Li, Xiuxiu; You, Cai; Tan, Xuefeng; Lv, Hui; Zhang, Xumu
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 8.9101 ± 0.0003 Å
• b: 9.4553 ± 0.0003 Å
• c: 14.4099 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1214 ± 0.07 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: 0.0337
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No