Information card for entry 4103007

Structure parameters

• Formula: C20 H26 O4 S
• Calculated formula: C20 H26 O4 S
• SMILES: S(=O)(=O)([C@](CCC)(CCOc1ccc(OC)cc1)C)c1ccccc1
• Title of publication: Stereospecific Decarboxylative Allylation of Sulfones
• Authors of publication: Jimmie D. Weaver; Being J. Ka; David K. Morris; Ward Thompson; Jon A. Tunge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12179 - 12181
• a: 6.709 ± 0.002 Å
• b: 11.712 ± 0.004 Å
• c: 23.352 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0599
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No