Information card for entry 1556937

Structure parameters

• Formula: C19 H20 N2 O2 S
• Calculated formula: C19 H20 N2 O2 S
• SMILES: S1C(=O)N([C@@H](/C=C/C(=O)Nc2c3c(cccc3)ccc2)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: 7.2656 ± 0.0003 Å
• b: 9.5413 ± 0.0003 Å
• c: 13.0878 ± 0.0004 Å
• α: 90°
• β: 100.119 ± 0.003°
• γ: 90°
• Cell volume: 893.18 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No