Information card for entry 4104643

Structure parameters

• Formula: C13 H15 Cl O3 S
• Calculated formula: C13 H15 Cl O3 S
• SMILES: Cl[C@H]1C(=CCCC[C@@H]1O)S(=O)(=O)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: 8.0087 ± 0.0015 Å
• b: 11.234 ± 0.003 Å
• c: 30.148 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2712.4 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No