Information card for entry 4134459

Structure parameters

• Formula: C18 H18.5 Br I N O
• Calculated formula: C18 H19 Br I N O
• SMILES: Brc1ccc(cc1)NC(=O)[C@H](CCCC)c1c(I)cccc1
• Title of publication: Asymmetric Iodonio-[3,3]-Sigmatropic Rearrangement to Access Chiral α-Aryl Carbonyl Compounds.
• Authors of publication: Tian, Junsong; Luo, Fan; Zhang, Qifeng; Liang, Yuchen; Li, Dongyang; Zhan, Yaling; Kong, Lichun; Wang, Zhi-Xiang; Peng, Bo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.6828 ± 0.0008 Å
• b: 18.9012 ± 0.0019 Å
• c: 20.5148 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3754.5 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No