Information card for entry 4021774

Structure parameters

• Formula: C22 H28 O S
• Calculated formula: C22 H28 O S
• SMILES: S([C@H]1[C@@](O)(CC(CC1(C)C)(C)C)c1ccccc1)c1ccccc1.S([C@@H]1[C@](O)(CC(CC1(C)C)(C)C)c1ccccc1)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: 16.8009 ± 0.0018 Å
• b: 11.0584 ± 0.0012 Å
• c: 20.623 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3831.6 ± 0.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No