Information card for entry 7115900

Structure parameters

• Formula: C21 H29 Br N2 O5 S Si
• Calculated formula: C21 H29 Br N2 O5 S Si
• SMILES: [Si](OC[C@H](Br)[C@H](NS(=O)(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)(C(C)(C)C)(C)C
• Title of publication: Catalytic enantioselective bromoamination of allylic alcohols
• Authors of publication: Juan Qi; Guo-Tao Fan; Jie Chen; Ming-Hui Sun; Yu-Ting Dong; Ling Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13841
• a: 12.179 ± 0.003 Å
• b: 7.384 ± 0.002 Å
• c: 14.019 ± 0.004 Å
• α: 90°
• β: 92.13 ± 0.006°
• γ: 90°
• Cell volume: 1259.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No