Information card for entry 1556936

Structure parameters

• Formula: C21 H25 B F5 N O P S
• Calculated formula: C21 H25 B F5 N O P S
• SMILES: S(=O)(N[C@H]([C@H]1[P@]([BH3])(c2ccccc2)CCC1)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C
• 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: 6.5464 ± 0.0002 Å
• b: 17.3658 ± 0.0006 Å
• c: 21.0198 ± 0.0007 Å
• α: 90°
• β: 96.37 ± 0.001°
• γ: 90°
• Cell volume: 2374.85 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No