Information card for entry 4035547

Structure parameters

• Formula: C17 H11 F3 O2
• Calculated formula: C17 H11 F3 O2
• SMILES: o1c2c(c(c3ccccc3)c(c1=O)C(F)(F)F)cc(cc2)C
• 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: 17.9614 ± 0.001 Å
• b: 8.0269 ± 0.0005 Å
• c: 19.3808 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2794.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No