Information card for entry 4033321

Structure parameters

• Formula: C12 H11 F3 N2 O
• Calculated formula: C12 H11 F3 N2 O
• SMILES: FC(F)(F)/C(=N/NC(=O)c1ccccc1)CC=C
• Title of publication: Cascade Oxidation/Halogenoaminocyclization Reaction of Trifluoromethylated Homoallylic N-Acylhydrazines: Metal-free Synthesis of CF₃-Substituted Pyrazolines.
• Authors of publication: Wang, Yuxiang; Wang, Ke-Hu; Su, Yingpeng; Yang, Zheng; Wen, Lan; Liu, Lili; Wang, Juanjuan; Huang, Danfeng; Hu, Yulai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 939 - 950
• a: 8.853 ± 0.001 Å
• b: 19.2845 ± 0.0011 Å
• c: 8.0635 ± 0.0008 Å
• α: 90°
• β: 116.194 ± 0.013°
• γ: 90°
• Cell volume: 1235.3 ± 0.2 ų
• Cell temperature: 290.83 ± 0.1 K
• Ambient diffraction temperature: 290.83 ± 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: 0.1195
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No