Information card for entry 4028853

Structure parameters

• Formula: C15 H22 O3 S
• Calculated formula: C15 H22 O3 S
• SMILES: S(=O)(=O)([C@@H]1[C@@H]([C@H]1CCCC)[C@H](O)C)c1ccccc1
• Title of publication: Regio- and Stereocontrol in the Michael-Initiated Ring-Closure Reactions of γ,δ-Epoxy-α,β-unsaturated Esters, Ketones, Sulfones, and Amides
• Authors of publication: Ramesh C. Dhakal; R. Karl Dieter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12426 - 12439
• a: 5.6271 ± 0.0016 Å
• b: 13.257 ± 0.004 Å
• c: 20.571 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1534.6 ± 0.8 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No