Information card for entry 4519291

Structure parameters

• Formula: C20 H21 N O4 S
• Calculated formula: C20 H21 N O4 S
• SMILES: S(=O)(=O)(N[C@@H]([C@H](C=C)c1ccccc1)C(=O)C(=O)C)c1ccc(cc1)C
• Title of publication: Diastereodivergent Synthesis of Chiral α-Aminoketones via a Catalytic O–H Insertion/Barnes–Claisen Rearrangement Reaction
• Authors of publication: Liu, Yun; Chen, Yushuang; Yihuo, Aying; Zhou, Yuqiao; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 1784 - 1790
• a: 22.954 ± 0.003 Å
• b: 8.0412 ± 0.0011 Å
• c: 10.4938 ± 0.0014 Å
• α: 90°
• β: 94.297 ± 0.005°
• γ: 90°
• Cell volume: 1931.5 ± 0.4 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No