Information card for entry 4519290

Structure parameters

• Formula: C22 H24 Cl N O4 S
• Calculated formula: C22 H24 Cl N O4 S
• 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: 9.8706 ± 0.0004 Å
• b: 5.4872 ± 0.0002 Å
• c: 20.3442 ± 0.0008 Å
• α: 90°
• β: 95.248 ± 0.002°
• γ: 90°
• Cell volume: 1097.26 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No