Information card for entry 4036061

Structure parameters

• Formula: C12 H7 Cl F3 N O2
• Calculated formula: C12 H7 Cl F3 N O2
• SMILES: Clc1c(c2oc(cc2C(=O)N)C(F)(F)F)cccc1
• 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: 10.011 ± 0.0004 Å
• b: 11.0449 ± 0.0005 Å
• c: 13.0896 ± 0.0005 Å
• α: 110.209 ± 0.004°
• β: 90.334 ± 0.004°
• γ: 109.03 ± 0.004°
• Cell volume: 1272.5 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1284
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2401
• 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