Information card for entry 4106882

Structure parameters

• Formula: C17 H18 O S
• Calculated formula: C17 H18 O S
• SMILES: S([C@@H]1[C@H](OCCC1)c1ccccc1)c1ccccc1
• Title of publication: Catalytic Asymmetric Thiofunctionalization of Unactivated Alkenes
• Authors of publication: Scott E. Denmark; David J. P. Kornfilt; Thomas Vogler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15308 - 15311
• a: 6.1559 ± 0.0008 Å
• b: 8.6293 ± 0.0011 Å
• c: 27.248 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1447.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No