Information card for entry 1553486

Structure parameters

• Formula: C20 H17 F3 I N O
• Calculated formula: C20 H17 F3 I N O
• SMILES: I/C(=C1/C(C(=O)N(c2c1cccc2)C)(CC(F)(F)F)C)c1ccccc1
• Title of publication: Synthesis of trifluoromethylated 3,4-dihydroquinolin-2(1H)-ones via a photo-induced radical cyclization of benzene-tethered 1,7-enynes with Togni reagent
• Authors of publication: An, Yuanyuan; Kuang, Yunyan; Wu, Jie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 994
• a: 31.8 ± 0.014 Å
• b: 8.994 ± 0.004 Å
• c: 13.605 ± 0.006 Å
• α: 90°
• β: 110.595 ± 0.005°
• γ: 90°
• Cell volume: 3642 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No