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Information card for entry 1567973
Preview
| Coordinates | 1567973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H17 Cl2 F O4 |
|---|---|
| Calculated formula | C22 H17 Cl2 F O4 |
| SMILES | ClCCl.O(C)c1c2c(=O)oc(/C=C/C=C/C(=O)c3ccc(F)cc3)cc2ccc1 |
| Title of publication | Multiple remote C(sp3)–H functionalizations of aliphatic ketones via bimetallic Cu–Pd catalyzed successive dehydrogenation |
| Authors of publication | Li, Hongyi; Yin, Chang; Liu, Sien; Tu, Hua; Lin, Ping; Chen, Jing; Su, Weiping |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 16.218 ± 0.002 Å |
| b | 10.98 ± 0.0015 Å |
| c | 11.7185 ± 0.0016 Å |
| α | 90° |
| β | 107.344 ± 0.007° |
| γ | 90° |
| Cell volume | 1991.9 ± 0.5 Å3 |
| Cell temperature | 260 ± 2 K |
| Ambient diffraction temperature | 259.98 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 | 0.1472 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279269 (current) | 2022-11-15 | cif/ Adding structures of 1567973 via cif-deposit CGI script. |
1567973.cif |
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