Information card for entry 1556939

Structure parameters

• Formula: C22 H24 F N O4
• Calculated formula: C22 H24 F N O4
• SMILES: Fc1ccc(OC(=O)/C=C/[C@@H](N2C(=O)[C@@H]3CC(=C(C[C@@H]3C2=O)C)C)CC)cc1.Fc1ccc(OC(=O)/C=C/[C@H](N2C(=O)[C@H]3CC(=C(C[C@H]3C2=O)C)C)CC)cc1
• Title of publication: Design, synthesis and application of a new type of bifunctional Le-Phos in highly enantioselective γ-addition reactions of N-centered nucleophiles to allenoates
• Authors of publication: Qiu, Haile; Chen, Xiaofeng; Zhang, Junliang
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 45
• Pages of publication: 10510
• a: 11.4515 ± 0.0002 Å
• b: 13.8216 ± 0.0002 Å
• c: 13.0859 ± 0.0002 Å
• α: 90°
• β: 95.239 ± 0.002°
• γ: 90°
• Cell volume: 2062.56 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1179
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.3172
• Weighted residual factors for all reflections included in the refinement: 0.3195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No