Information card for entry 4104649

Structure parameters

• Formula: C14 H18 O3 S
• Calculated formula: C14 H18 O3 S
• SMILES: S(=O)(=O)(C1=C[C@H](O)CCC[C@@H]1C)c1ccccc1.S(=O)(=O)(C1=C[C@@H](O)CCC[C@H]1C)c1ccccc1
• Title of publication: Reagent-Directed Allylic Quadraselection. Chemoselective Anti- and Syn-Lawton SN2' Methylation of Seven-Membered Epoxyvinylsulfones
• Authors of publication: Wan Pyo Hong; Ahmad El-Awa; Philip L. Fuchs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9150 - 9151
• a: 8.0121 ± 0.0005 Å
• b: 12.8257 ± 0.0019 Å
• c: 12.9887 ± 0.0013 Å
• α: 90°
• β: 94.926 ± 0.007°
• γ: 90°
• Cell volume: 1329.8 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 0.087
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No