Information card for entry 4036336

Structure parameters

• Formula: C22 H18 O2 S
• Calculated formula: C22 H18 O2 S
• SMILES: c1cccc2c1[C@](C(=O)O2)(Cc1ccccc1)SCc1ccccc1
• Title of publication: Chiral Bicyclic Guanidine-Catalyzed Enantioselective Sulfenylation of Oxindoles and Benzofuran-2(3H)-ones.
• Authors of publication: Huang, Lisha; Li, Jiangtao; Zhao, Yan; Ye, Xinyi; Liu, Yang; Yan, Lin; Tan, Choon-Hong; Liu, Hongjun; Jiang, Zhiyong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8933 - 8941
• a: 8.2262 ± 0.0003 Å
• b: 13.4475 ± 0.0005 Å
• c: 8.5887 ± 0.0005 Å
• α: 90°
• β: 104.637 ± 0.005°
• γ: 90°
• Cell volume: 919.26 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0401
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No