Information card for entry 4036060

Structure parameters

• Formula: C12 H9 F3 N2 O
• Calculated formula: C12 H8 F3 N O2
• SMILES: FC(F)(F)C1(OC(=C(C1)C#N)c1ccccc1)O
• Title of publication: Base-Mediated Tunable Synthesis of 2-Trifluoromethylated Furans and Dihydrofuranols: Extraordinary Stable in Sulfuric Acid.
• Authors of publication: Wang, Junwen; Chen, Shouxiong; Wu, Wei; Wen, Shunli; Weng, Zhiqiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.7852 ± 0.0008 Å
• b: 7.4546 ± 0.0005 Å
• c: 13.3425 ± 0.0008 Å
• α: 90°
• β: 100.496 ± 0.006°
• γ: 90°
• Cell volume: 1152.58 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No