Information card for entry 1566784

Structure parameters

• Formula: C20 H26 Br N3 O
• Calculated formula: C20 H26 Br N3 O
• SMILES: Brc1cnc(nc1)c1cccc(c1)C(C)(C)CCC(=O)NC(C)(C)C
• Title of publication: Site-Selective Coupling of Remote C(sp3)−H/meta-C(sp2)−H Bonds Enabled by Ru/Photoredox Dual Catalysis and Mechanistic Studies
• Authors of publication: Liu, Hong-Chao; Kong, Xiangtao; Gong, Xiao-Ping; Li, Yuke; Niu, Zhi-Jie; Gou, Xue-Ya; Li, Xue-Song; Wang, Yu-Zhao; Shi, Wei-Yu; Huang, Yan-Chong; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 6.36816 ± 0.00005 Å
• b: 31.0073 ± 0.0003 Å
• c: 10.01092 ± 0.00009 Å
• α: 90°
• β: 97.3165 ± 0.0008°
• γ: 90°
• Cell volume: 1960.66 ± 0.03 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No