Information card for entry 1516971

Structure parameters

• Formula: C21 H17 Br O2
• Calculated formula: C21 H17 Br O2
• SMILES: Br[C@@H]1[C@@H](OC(=O)c2cccc3ccccc23)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: 20.888 ± 0.012 Å
• b: 7.515 ± 0.004 Å
• c: 14.089 ± 0.008 Å
• α: 90°
• β: 129.736 ± 0.006°
• γ: 90°
• Cell volume: 1700.7 ± 1.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No