Information card for entry 7127798
| 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 |
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https://www.crystallography.net/7127798.html
