Information card for entry 1554705

Structure parameters

• Formula: C16 H11 F3 N2 O
• Calculated formula: C16 H11 F3 N2 O
• SMILES: FC(F)(F)C1(N=C(NC1=O)c1ccccc1)c1ccccc1
• Title of publication: Transition-metal free selective C(α)‒C(β) bond cleavage of trifluoromethyl ketones with amidines under air: facile access to 5-trifluoromethylated Imidazol-4-ones
• Authors of publication: Zhu, Chuanle; Liu, Chi; Zeng, Hao; Chen, Fulin; Jiang, Huanfeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 858
• a: 6.5927 ± 0.0001 Å
• b: 24.4163 ± 0.0004 Å
• c: 9.1339 ± 0.0002 Å
• α: 90°
• β: 108.268 ± 0.002°
• γ: 90°
• Cell volume: 1396.18 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0517
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No