Information card for entry 4033322

Structure parameters

• Formula: C10 H8 F3 I N2 O2
• Calculated formula: C10 H8 F3 I N2 O2
• SMILES: ICC1N(N=C(C1)C(F)(F)F)C(=O)c1occc1
• 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: 8.741 ± 0.0006 Å
• b: 5.5915 ± 0.0004 Å
• c: 25.644 ± 0.003 Å
• α: 90°
• β: 95.471 ± 0.009°
• γ: 90°
• Cell volume: 1247.65 ± 0.19 ų
• Cell temperature: 295.19 ± 0.1 K
• Ambient diffraction temperature: 295.19 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No