Information card for entry 1561312

Structure parameters

• Formula: C21 H21 N O2 S
• Calculated formula: C21 H21 N O2 S
• SMILES: S(=O)(=O)(N[C@@H](c1c2c(cccc2)ccc1)C(=C)C)c1ccc(C)cc1
• Title of publication: Nickel-Catalyzed Enantioselective Vinylation of Aryl 2-Azaallyl Anions
• Authors of publication: Duan, Shengzu; Deng, Guogang; Zi, Yujin; Wu, Xiaomei; Tian, Xun; Liu, Zhengfen; Li, Minyan; Zhang, Hongbin; Yang, Xiaodong; Walsh, Patrick
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.5212 ± 0.0003 Å
• b: 19.52 ± 0.0008 Å
• c: 27.5641 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3508.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No