Information card for entry 1553807

Structure parameters

• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: S1(=O)(=O)N([C@](c2ccccc12)([C@@H](C)C(=O)c1ccccc1)C(=O)OCC)CC
• Title of publication: Ni(ii)-Catalyzed enantioselective Mukaiyama‒Mannich reaction between silyl enol ethers and cyclic N-sulfonyl α-ketiminoesters
• Authors of publication: Xie, Lei; Ma, Hongli; Li, Jiaqi; Yu, Yuan; Qin, Zhaohai; Fu, Bin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1858
• a: 8.2203 ± 0.0005 Å
• b: 9.1263 ± 0.0005 Å
• c: 13.0906 ± 0.0007 Å
• α: 90°
• β: 102.302 ± 0.006°
• γ: 90°
• Cell volume: 959.52 ± 0.1 ų
• Cell temperature: 106.3 K
• Ambient diffraction temperature: 106.3 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: 0.0372
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No