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Information card for entry 1555084
Preview
| Coordinates | 1555084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H16 F9 N O4 |
|---|---|
| Calculated formula | C26 H16 F9 N O4 |
| SMILES | N(=O)(=O)c1ccc(C(=O)OCC(=C(c2ccccc2)c2ccccc2)C(F)(C(F)(F)C(F)(F)C(F)(F)F)F)cc1 |
| Title of publication | Synthesis of tri-substituted allyl alcohols via a copper/iron co-catalyzed cascade perfluoroalkylation/rearrangement of aryl propynyl ethers |
| Authors of publication | He, Wei; Yu, Jipan; Wang, Dawei; Ran, Guoxia; Xia, Xiao-Feng |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3575 |
| a | 6.1329 ± 0.0008 Å |
| b | 40.065 ± 0.005 Å |
| c | 10.6098 ± 0.0015 Å |
| α | 90° |
| β | 103.811 ± 0.004° |
| γ | 90° |
| Cell volume | 2531.6 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.195 |
| Residual factor for significantly intense reflections | 0.0971 |
| Weighted residual factors for significantly intense reflections | 0.2449 |
| Weighted residual factors for all reflections included in the refinement | 0.304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555084.cif |
| 238309 | 2019-11-24 | cif/ Adding structures of 1555084, 1555085 via cif-deposit CGI script. |
1555084.cif |
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Users of the data should acknowledge the original authors of the
structural data.