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Information card for entry 4033321
Preview
Coordinates | 4033321.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H11 F3 N2 O |
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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 CF<sub>3</sub>-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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4033321.html
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Users of the data should acknowledge the original authors of the
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