Information card for entry 7150333

Structure parameters

• Formula: C9 H14 O2 S
• Calculated formula: C9 H14 O2 S
• SMILES: S1(=O)C[C@H](O)[C@@]2(C=CCC[C@H]12)C.S1(=O)C[C@@H](O)[C@]2(C=CCC[C@@H]12)C
• Title of publication: Diastereotopic group selective intramolecular cycloadditions of sulfenic acids to 1,4-dienes.
• Authors of publication: Grainger, Richard S.; Tisselli, Patrizia; Steed, Jonathan W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 151 - 153
• a: 7.578 ± 0.0003 Å
• b: 9.7836 ± 0.0004 Å
• c: 12.0885 ± 0.0005 Å
• α: 90°
• β: 92.028 ± 0.002°
• γ: 90°
• Cell volume: 895.68 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No