Information card for entry 4024434

Structure parameters

• Formula: C14 H18 O4 S
• Calculated formula: C14 H18 O4 S
• SMILES: S(=O)(=O)(/C(=C\C(OC(=O)C)C)CC)c1ccccc1
• Title of publication: Highly Regio- and Stereoselective Oxidative Hydroacetoxylation of 1,2-Allenylic Sulfoxides via a Different Mechanism
• Authors of publication: Chao Zhou; Zhao Fang; Chunling Fu; Shengming Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2887 - 2890
• a: 8.3591 ± 0.0013 Å
• b: 23.949 ± 0.004 Å
• c: 8.0712 ± 0.0013 Å
• α: 90°
• β: 111.071 ± 0.003°
• γ: 90°
• Cell volume: 1507.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1147
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No