Information card for entry 4121889

Structure parameters

• Formula: C12 H12 O S2
• Calculated formula: C12 H12 O S2
• SMILES: S1(=O)[C@H](SCCC1)C#Cc1ccccc1
• Title of publication: Catalytic asymmetric oxidation of cyclic dithioacetals: highly diastereo- and enantioselective synthesis of the S-oxides by a chiral aluminum(salalen) complex
• Authors of publication: Fujisaki, Junichi; Matsumoto, Kenji; Matsumoto, Kazuhiro; Katsuki, Tsutomu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 1
• Pages of publication: 56 - 61
• a: 13.2896 ± 0.0014 Å
• b: 5.7582 ± 0.0006 Å
• c: 15.3496 ± 0.0016 Å
• α: 90°
• β: 106.088 ± 0.001°
• γ: 90°
• Cell volume: 1128.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4101612
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No