Information card for entry 4036529

Structure parameters

• Formula: C11 H10 Br F3 O6 S
• Calculated formula: C11 H10 Br F3 O6 S
• SMILES: Br[C@@H]1[C@@H]2[C@H](OC1=O)C[C@@]1(OC=C(OS(=O)(=O)C(F)(F)F)[C@H]21)C.Br[C@H]1[C@H]2[C@@H](OC1=O)C[C@]1(OC=C(OS(=O)(=O)C(F)(F)F)[C@@H]21)C
• Title of publication: A Failed Late-Stage Epimerization Thwarts an Approach to Ineleganolide.
• Authors of publication: Horn, Evan J.; Silverston, Joel S.; Vanderwal, Christopher D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1819 - 1838
• a: 17.8748 ± 0.0009 Å
• b: 7.8647 ± 0.0004 Å
• c: 10.3954 ± 0.0005 Å
• α: 90°
• β: 105.882 ± 0.0006°
• γ: 90°
• Cell volume: 1405.6 ± 0.12 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No