Information card for entry 4036062

Structure parameters

• Formula: C12 H8 F3 N O2
• Calculated formula: C12 H8 F3 N O2
• SMILES: o1c(c(C(=O)c2ccccc2)cc1C(F)(F)F)N
• 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: 11.0213 ± 0.0016 Å
• b: 8.5573 ± 0.0013 Å
• c: 25.048 ± 0.004 Å
• α: 90°
• β: 98.823 ± 0.003°
• γ: 90°
• Cell volume: 2334.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1159
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No