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Information card for entry 7127798
Preview
| Coordinates | 7127798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 Br Cl F2 I O3 |
|---|---|
| Calculated formula | C22 H17 Br Cl F2 I O3 |
| SMILES | Brc1ccc(C(=C2\C(=C\C(F)(F)C(=O)OCC)c3c(C(O)C2)ccc(Cl)c3)/I)cc1 |
| Title of publication | Engaging 1,7-diynes in a photocatalytic Kharasch-type addition/1,5-(S<sub>N</sub>'')-substitution cascade toward β-gem-dihalovinyl carbonyls. |
| Authors of publication | Wu, Dan; Hao, Wen-Juan; Rao, Qian; Lu, Yi; Tu, Shu-Jiang; Jiang, Bo |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 15 |
| Pages of publication | 1911 - 1914 |
| a | 9.0114 ± 0.0008 Å |
| b | 10.0086 ± 0.0009 Å |
| c | 12.9721 ± 0.0011 Å |
| α | 99.895 ± 0.002° |
| β | 92.668 ± 0.001° |
| γ | 107.318 ± 0.003° |
| Cell volume | 1094.37 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1806 |
| Weighted residual factors for all reflections included in the refinement | 0.1958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7127798.cif |
| 262503 | 2021-03-05 | cif/ Updating files of 7127797, 7127798 Original log message: Adding full bibliography for 7127797--7127798.cif. |
7127798.cif |
| 260954 | 2021-01-15 | cif/ Adding structures of 7127797, 7127798 via cif-deposit CGI script. |
7127798.cif |
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Users of the data should acknowledge the original authors of the
structural data.