Information card for entry 4021769

Structure parameters

• Formula: C14 H17 N O S
• Calculated formula: C14 H17 N O S
• SMILES: S([C@H]1[C@@](OC)(CCCC1)C#N)c1ccccc1.S([C@@H]1[C@](OC)(CCCC1)C#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: 8.2284 ± 0.0005 Å
• b: 14.6764 ± 0.0009 Å
• c: 21.4924 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2595.5 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0851
• 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