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Information card for entry 1554862
Preview
| Coordinates | 1554862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 F3 N2 O8 |
|---|---|
| Calculated formula | C27 H27 F3 N2 O8 |
| SMILES | FC(F)(F)CCCC(CC(ON1C(=O)c2ccccc2C1=O)C(=O)N(C)c1ccccc1)(C(=O)OC)C(=O)OC |
| Title of publication | Metal-free direct 1,6- and 1,2-difunctionalization triggered by radical trifluoromethylation of alkenes. |
| Authors of publication | Huang, Lin; Zheng, Sheng-Cai; Tan, Bin; Liu, Xin-Yuan |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1589 - 1592 |
| a | 8.5362 ± 0.0003 Å |
| b | 11.0883 ± 0.0005 Å |
| c | 14.8339 ± 0.001 Å |
| α | 89.337 ± 0.006° |
| β | 75.808 ± 0.005° |
| γ | 89.011 ± 0.006° |
| Cell volume | 1360.96 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1057 |
| Residual factor for significantly intense reflections | 0.0873 |
| Weighted residual factors for significantly intense reflections | 0.2181 |
| Weighted residual factors for all reflections included in the refinement | 0.2574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.457 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554862.cif |
| 238159 | 2019-11-24 | cif/ Adding structures of 1554862 via cif-deposit CGI script. |
1554862.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.