Information card for entry 4035548

Structure parameters

• Formula: C17 H8 F6 O2
• Calculated formula: C17 H8 F6 O2
• SMILES: o1c2c(cc(cc2)C(F)(F)F)c(c(c1=O)C(F)(F)F)c1ccccc1
• Title of publication: Photoredox-Catalyzed Cascade Radical Cyclization of Ester Arylpropiolates with CF₃SO₂Cl To Construct 3-Trifluoromethyl Coumarin Derivatives.
• Authors of publication: Chen, Long; Wu, Lianlian; Duan, Weijie; Wang, Tao; Li, Letian; Zhang, Keke; Zhu, Jingmei; Peng, Zhi; Xiong, Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8607 - 8614
• a: 7.2348 ± 0.0003 Å
• b: 35.4035 ± 0.0014 Å
• c: 12.1571 ± 0.0005 Å
• α: 90°
• β: 90.375 ± 0.004°
• γ: 90°
• Cell volume: 3113.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2579
• Weighted residual factors for all reflections included in the refinement: 0.2725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No