Information card for entry 1545899

Structure parameters

• Formula: C20 H24 N2
• Calculated formula: C20 H24 N2
• SMILES: N#CC([C@@H]([C@@H]1CCCC(=C1)C(C)(C)C)c1ccccc1)C#N.N#CC([C@H]([C@H]1CCCC(=C1)C(C)(C)C)c1ccccc1)C#N
• Title of publication: Metal-free direct alkylation of unfunctionalized allylic/benzylic sp3 CH bonds via photoredox induced radical cation deprotonation
• Authors of publication: Zhou, Rong; Liu, Haiwang; Tao, Hairong; Yu, Xingjian; Wu, Jie
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 16.6451 ± 0.0018 Å
• b: 5.8536 ± 0.0006 Å
• c: 19.416 ± 0.002 Å
• α: 90°
• β: 113.818 ± 0.005°
• γ: 90°
• Cell volume: 1730.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1297
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No