Information card for entry 7158154

Structure parameters

• Formula: C20 H26 O4 S Si
• Calculated formula: C20 H26 O4 S Si
• SMILES: S(=O)(=O)(C([Si](C)(C)C)CC(=O)c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: Bifunctional squaramide catalyzed asymmetric synthesis of chiral α-mercaptosilanes.
• Authors of publication: Zhang, Ye; Guo, Jingcheng; Han, Jinna; Zhou, Xiangui; Cao, Wei; Fu, Zhenqian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 29
• Pages of publication: 6412 - 6416
• a: 11.9277 ± 0.0003 Å
• b: 10.9677 ± 0.0003 Å
• c: 15.6981 ± 0.0005 Å
• α: 90°
• β: 97.067 ± 0.003°
• γ: 90°
• Cell volume: 2038.02 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No