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Information card for entry 4038507
Preview
| Coordinates | 4038507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 F3 N2 O5 |
|---|---|
| Calculated formula | C18 H17 F3 N2 O5 |
| Title of publication | Collaborative Activation of Trifluoroacetyl Diazoester by a Lewis Acid and Base for the Synthesis of Polysubstituted 4-Trifluoromethylpyrazoles. |
| Authors of publication | Fang, Zheng; Yin, Hongshan; Lin, Lu; Wen, Shunli; Xie, Lili; Huang, Yangjie; Weng, Zhiqiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 13 |
| Pages of publication | 8714 - 8722 |
| a | 8.6117 ± 0.0006 Å |
| b | 13.1472 ± 0.0007 Å |
| c | 16.255 ± 0.0013 Å |
| α | 90° |
| β | 95.684 ± 0.007° |
| γ | 90° |
| Cell volume | 1831.3 ± 0.2 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 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 | 0.0761 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038507.cif |
| 253734 | 2020-07-04 | cif/ Updating files of 4038507 Original log message: Adding full bibliography for 4038507.cif. |
4038507.cif |
| 253334 | 2020-06-23 | cif/ Adding structures of 4038507 via cif-deposit CGI script. |
4038507.cif |
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Users of the data should acknowledge the original authors of the
structural data.