Information card for entry 1553806

Structure parameters

• Formula: C22 H19 N O5 S
• Calculated formula: C22 H19 N O5 S
• SMILES: S1(=O)(=O)c2c3ccccc3ccc2[C@](C(=O)OCC)(CC(=O)c2ccccc2)N1
• 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: 8.8173 ± 0.0004 Å
• b: 14.3926 ± 0.0007 Å
• c: 15.3659 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1949.99 ± 0.16 ų
• Cell temperature: 105.8 K
• Ambient diffraction temperature: 105.8 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: 0.0275
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No