Information card for entry 1514645

Structure parameters

• Formula: C28 H27 Br F3 N O8 S
• Calculated formula: C28 H27 Br F3 N O8 S
• SMILES: Br[C@@H]([C@H](c1ccc(cc1)c1ccc2c(c1)OCO2)OC(=O)c1ccccc1)CNS(=O)(=O)C(F)(F)F.CCOC(=O)C
• Title of publication: Enantioselective intermolecular bromoesterification of allylic sulfonamides
• Authors of publication: Zhang, Wei; Liu, Na; Schienebeck, Casi M.; Zhou, Xin; Izhar, Izarin I.; Guzei, Ilia A.; Tang, Weiping
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2652
• a: 11.663 ± 0.004 Å
• b: 5.822 ± 0.002 Å
• c: 21.566 ± 0.008 Å
• α: 90°
• β: 100.89 ± 0.02°
• γ: 90°
• Cell volume: 1438 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No