Information card for entry 7150334

Structure parameters

• Common name: pt062a
• Formula: C9 H15 O2.5 S
• Calculated formula: C9 H15 O2.5 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.O
• 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: 7.1304 ± 0.0003 Å
• b: 10.9979 ± 0.0004 Å
• c: 13.4699 ± 0.0006 Å
• α: 109.079 ± 0.002°
• β: 92.054 ± 0.001°
• γ: 100.681 ± 0.002°
• Cell volume: 975.68 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No