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Information card for entry 7127789
Preview
| Coordinates | 7127789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H19 Br F O2 P |
|---|---|
| Calculated formula | C26 H19 Br F O2 P |
| SMILES | Brc1ccc(C(=O)[C@@](P(=O)(c2ccccc2)c2ccccc2)(F)c2ccccc2)cc1 |
| Title of publication | The organocatalytic enantiodivergent fluorination of β-ketodiaryl-phosphine oxides for the construction of carbon-fluorine quaternary stereocenters. |
| Authors of publication | Xie, Shaolei; He, Zhi-Juan; Zhang, Ling-Hui; Huang, Bo-Lun; Chen, Xiao-Wei; Zhan, Zong-Song; Zhang, Fu-Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 16 |
| Pages of publication | 2069 - 2072 |
| a | 6.20266 ± 0.00014 Å |
| b | 17.5076 ± 0.0003 Å |
| c | 19.9155 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2162.7 ± 0.08 Å3 |
| Cell temperature | 293.3 ± 0.1 K |
| Ambient diffraction temperature | 293.3 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7127789.cif |
| 262485 | 2021-03-05 | cif/ Updating files of 7127787, 7127788, 7127789, 7127790, 7127791, 7127792, 7127793, 7127794 Original log message: Adding full bibliography for 7127787--7127794.cif. |
7127789.cif |
| 260894 | 2021-01-11 | cif/ Adding structures of 7127787, 7127788, 7127789, 7127790, 7127791, 7127792, 7127793, 7127794 via cif-deposit CGI script. |
7127789.cif |
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Users of the data should acknowledge the original authors of the
structural data.