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Information card for entry 1555127
Preview
| Coordinates | 1555127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 F3 N O |
|---|---|
| Calculated formula | C13 H10 F3 N O |
| SMILES | FC(F)(F)CC(=N\O)/c1cc2c(cc1)cccc2 |
| Title of publication | Synthesis of α-trifluoromethyl ethanone oximes via the three-component reaction of aryl-substituted ethylenes, tert-butyl nitrite, and the Langlois reagent |
| Authors of publication | Lu, Kui; Wei, Xianfu; Li, Quan; Li, Yuxuan; Ji, Liangshuo; Hua, Erbing; Dai, Yujie; Zhao, Xia |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 22 |
| Pages of publication | 3766 |
| a | 5.0942 ± 0.0009 Å |
| b | 9.6532 ± 0.0013 Å |
| c | 11.935 ± 0.002 Å |
| α | 91.045 ± 0.013° |
| β | 91.275 ± 0.014° |
| γ | 101.201 ± 0.013° |
| Cell volume | 575.43 ± 0.16 Å3 |
| Cell temperature | 293.6 ± 0.3 K |
| Ambient diffraction temperature | 293.6 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1682 |
| Residual factor for significantly intense reflections | 0.0938 |
| Weighted residual factors for significantly intense reflections | 0.2251 |
| Weighted residual factors for all reflections included in the refinement | 0.2822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555127.cif |
| 238338 | 2019-11-24 | cif/ Adding structures of 1555127 via cif-deposit CGI script. |
1555127.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.