Information card for entry 4021773

Structure parameters

• Formula: C18 H27 N O2 S
• Calculated formula: C18 H27 N O2 S
• SMILES: S([C@H]1[C@@](OC)(CC[C@@H](C1)C(C)(C)C)C(=O)N)c1ccccc1.S([C@@H]1[C@](OC)(CC[C@H](C1)C(C)(C)C)C(=O)N)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: 8.738 ± 0.009 Å
• b: 30.34 ± 0.03 Å
• c: 13.872 ± 0.014 Å
• α: 90°
• β: 91.031 ± 0.016°
• γ: 90°
• Cell volume: 3677 ± 6 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2956
• Residual factor for significantly intense reflections: 0.2421
• Weighted residual factors for significantly intense reflections: 0.5343
• Weighted residual factors for all reflections included in the refinement: 0.5669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.469
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No