Information card for entry 4025687

Structure parameters

• Formula: C18 H24 O3 S
• Calculated formula: C18 H24 O3 S
• SMILES: S1(=O)(=O)[C@H](C[C@H]2[C@@H]1[C@@H](C[C@]2(O)/C=C/C)C)Cc1ccccc1.S1(=O)(=O)[C@@H](C[C@@H]2[C@H]1[C@H](C[C@@]2(O)/C=C/C)C)Cc1ccccc1
• 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: 12.2547 ± 0.0002 Å
• b: 27.5395 ± 0.0005 Å
• c: 9.9291 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3350.96 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No