Information card for entry 4025686

Structure parameters

• Formula: C11 H16 O3 S
• Calculated formula: C11 H16 O3 S
• SMILES: S1(=O)(=O)C=C[C@@H]2[C@H]1[C@H](C[C@@]2(O)/C=C/C)C.S1(=O)(=O)C=C[C@H]2[C@@H]1[C@@H](C[C@]2(O)/C=C/C)C
• Title of publication: Tandem Vinylogous 1,2-Addition/Anionic Oxy-Cope Reaction Leading from Butadiene Sulfone to an Orthogonally Functionalized Bicycle
• Authors of publication: Michael G. Brant; Caleb M. Bromba; Jeremy E. Wulff
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6312 - 6315
• a: 12.0282 ± 0.0001 Å
• b: 34.3106 ± 0.0006 Å
• c: 11.2526 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4643.89 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No