Information card for entry 4109895

Structure parameters

• Formula: C14 H18 O3 S
• Calculated formula: C14 H18 O3 S
• SMILES: S(=O)(=O)(C1=CCCC[C@H](O)[C@H]1C)c1ccccc1
• Title of publication: Conversion of Cyclic Vinyl Sulfones to Transposed Vinyl Phosphonates
• Authors of publication: Mohammad N. Noshi; Ahmad El-Awa; Eduardo Torres; Philip L. Fuchs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11242 - 11247
• a: 7.9203 ± 0.0002 Å
• b: 12.4358 ± 0.0006 Å
• c: 13.6015 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1339.68 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.035
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No