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Information card for entry 7119248
Preview
| Coordinates | 7119248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 F2 N O2 |
|---|---|
| Calculated formula | C16 H13 F2 N O2 |
| SMILES | FC(F)(c1c2[nH]c3c(c2ccc1)cccc3)C(=O)OCC |
| Title of publication | Copper/B2pin2-catalyzed C-H difluoroacetylation-cycloamidation of anilines leading to the formation of 3,3-difluoro-2-oxindoles. |
| Authors of publication | Ke, Miaolin; Song, Qiuling |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2017 |
| Journal volume | 53 |
| Journal issue | 14 |
| Pages of publication | 2222 - 2225 |
| a | 12.1928 ± 0.0012 Å |
| b | 8.0344 ± 0.0006 Å |
| c | 14.1806 ± 0.0013 Å |
| α | 90° |
| β | 103.454 ± 0.009° |
| γ | 90° |
| Cell volume | 1351 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119248.cif |
| 206489 | 2018-02-18 | cif/7 Fixing some Z values and formulae |
7119248.cif |
| 193694 | 2017-03-05 | cif/ Updating files of 7119248, 7119249, 7119250 Original log message: Adding full bibliography for 7119248--7119250.cif. |
7119248.cif |
| 189744 | 2017-01-01 | cif/ Adding structures of 7119248, 7119249, 7119250 via cif-deposit CGI script. |
7119248.cif |
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Users of the data should acknowledge the original authors of the
structural data.