Information card for entry 7062473

Structure parameters

• Formula: C17 H17 F2 N3 O2
• Calculated formula: C17 H17 F2 N3 O2
• SMILES: C1CC1N1C(=O)C(C(C1)Cc1c(=O)n(C)c2c(cccc2)n1)(F)F
• Title of publication: Photoinduced tandem radical cyclization/heteroarylation of N-allylbromodifluoroacetamides with quinoxalin-2(1H)-ones or coumarins under metal- and photocatalyst-free conditions
• Authors of publication: Zhao, Wei; Xuan, Liangming; Liu, Yang; Yin, Jiayi; Wang, Haifeng; Yan, Qiongjiao; Wang, Wei; Huang, Jin; Chen, Fener
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 22
• Pages of publication: 10744 - 10750
• a: 7.85 ± 0.002 Å
• b: 10.152 ± 0.003 Å
• c: 10.835 ± 0.003 Å
• α: 108.912 ± 0.007°
• β: 101.164 ± 0.006°
• γ: 96.073 ± 0.006°
• Cell volume: 788.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No