Information card for entry 1516564

Structure parameters

• Formula: C20 H15 F5 N2 O3
• Calculated formula: C20 H15 F5 N2 O3
• SMILES: Fc1c(F)c(c(c(NC(=O)c2cn(C(=O)OC(C)(C)C)c3c2cccc3)c1F)F)F
• Title of publication: Selective Radical Amination of Aldehydic C(sp(2))-H Bonds with Fluoroaryl Azides via Co(II)-Based Metalloradical Catalysis: Synthesis of N-Fluoroaryl Amides from Aldehydes under Neutral and Nonoxidative Conditions.
• Authors of publication: Jin, Li-Mei; Lu, Hongjian; Cui, Yuan; Lizardi, Christopher L.; Arzua, Thiago N.; Wojtas, Lukasz; Cui, Xin; Zhang, X. Peter
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2422 - 2427
• a: 24.8585 ± 0.0005 Å
• b: 24.8585 ± 0.0005 Å
• c: 16.8633 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9024.5 ± 0.3 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No