Information card for entry 1516972

Structure parameters

• Formula: C17 H18 Br N O2 S
• Calculated formula: C17 H18 Br N O2 S
• SMILES: Br[C@H]1[C@H](NS(=O)(=O)c2ccc(cc2)C)c2c(CC1)cccc2.Br[C@@H]1[C@@H](NS(=O)(=O)c2ccc(cc2)C)c2c(CC1)cccc2
• Title of publication: Catalytic Asymmetric Intermolecular Bromoesterification of Unfunctionalized Olefins.
• Authors of publication: Li, Lijun; Su, Cunxiang; Liu, Xiaoqin; Tian, Hua; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3728
• a: 10.027 ± 0.003 Å
• b: 10.035 ± 0.003 Å
• c: 10.325 ± 0.004 Å
• α: 113.27 ± 0.002°
• β: 114.37 ± 0.002°
• γ: 96.32 ± 0.002°
• Cell volume: 821.8 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No