Information card for entry 7131008

Structure parameters

• Formula: C26 H24 N2 S
• Calculated formula: C26 H24 N2 S
• SMILES: c1ccccc1c1ccc(cc1)[C@H](C#N)CCC(C)(C)c1nc2c(cccc2)s1
• Title of publication: Merging photoredox with copper catalysis: enantioselective remote cyanation <i>via</i> 1,4-heteroaryl migration.
• Authors of publication: Guo, Kang; Han, Chunyu; Xie, Xiaofei; Chen, Bin; Cao, Shujun; Yuan, Weidong; Chen, Kang; Liu, Fang; Zhu, Yingguang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 5.9714 ± 0.0006 Å
• b: 7.5838 ± 0.0007 Å
• c: 23.115 ± 0.002 Å
• α: 90°
• β: 96.615 ± 0.003°
• γ: 90°
• Cell volume: 1039.81 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0343
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No