Information card for entry 7159027

Structure parameters

• Formula: C16 H13 F2 N O3
• Calculated formula: C16 H13 F2 N O3
• SMILES: FC(F)(C(=O)Nc1ccccc1)C(=O)c1ccc(cc1O)C
• Title of publication: Visible-light-initiated external photocatalyst-free synthesis of α,α-difluoro-β-ketoamides from 4-aminocoumarins.
• Authors of publication: Li, Ningbo; Wang, Yuxin; Gu, Shuo; Hu, Chuqian; Yang, Qian; Jin, Zhaohui; Ouyang, Wen-Tao; Qiao, Jie; He, Wei-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 370 - 374
• a: 5.0257 ± 0.0015 Å
• b: 17.525 ± 0.005 Å
• c: 16.304 ± 0.005 Å
• α: 90°
• β: 92.944 ± 0.01°
• γ: 90°
• Cell volume: 1434.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1844
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No