Information card for entry 1546783

Structure parameters

• Formula: C20 H17 N O0 S
• Calculated formula: C20 H17 N S
• SMILES: S(C(C)(c1cc2ccccc2cc1)C#N)c1ccc(cc1)C
• Title of publication: Copper-Catalyzed Cyanothiolation to Incorporate Sulfur-Substituted Quaternary Carbon Center
• Authors of publication: Jiang, Huanfeng; Huang, Yubing; Li, Xianwei; Wang, Xu; Yu, Yue; Zheng, Jia; Wu, Wanqing
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 11.18234 ± 0.00017 Å
• b: 5.96601 ± 0.0001 Å
• c: 23.6894 ± 0.0004 Å
• α: 90°
• β: 94.8227 ± 0.0014°
• γ: 90°
• Cell volume: 1574.82 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No