Information card for entry 4105558

Structure parameters

• Formula: C22 H26 B Cl2 F7 O3 S
• Calculated formula: C22 H26 B Cl2 F7 O3 S
• SMILES: [S+]1(C[C@]23C[C@@](OC(=O)C(F)(F)F)(C)[C@]1(C)C[C@H]3CCCC2=O)c1ccccc1.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Antarafacial Mediation of Oxygen Delivery by a Phenylsulfinyl Group in the Epoxidation of Proximal Double Bonds: Intramolecular Trapping of an Early Pummerer Intermediate with Stereoelectronic Control
• Authors of publication: Yandong Zhang; Jun Hee Lee; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 752 - 755
• a: 26.4514 ± 0.0019 Å
• b: 9.6762 ± 0.0007 Å
• c: 19.9287 ± 0.0014 Å
• α: 90°
• β: 95.38 ± 0.001°
• γ: 90°
• Cell volume: 5078.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1353
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No