Information card for entry 4021772

Structure parameters

• Formula: C17 H26 O2 S
• Calculated formula: C17 H26 O2 S
• SMILES: S(=O)([C@@H]1[C@](O)(CC(CC1(C)C)(C)C)C)c1ccccc1.S(=O)([C@H]1[C@@](O)(CC(CC1(C)C)(C)C)C)c1ccccc1
• Title of publication: Nucleophilic Substitution Reactions of Sulfur-Substituted Cyclohexanone Acetals: An Analysis of the Factors Controlling Stereoselectivity
• Authors of publication: Susan B. Billings; K. A. Woerpel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5171 - 5178
• a: 6.1056 ± 0.0007 Å
• b: 11.1995 ± 0.0014 Å
• c: 12.5523 ± 0.0015 Å
• α: 93.171 ± 0.002°
• β: 101.992 ± 0.002°
• γ: 105.393 ± 0.002°
• Cell volume: 803.9 ± 0.17 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No