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Information card for entry 1553820
Preview
| Coordinates | 1553820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H24 F3 N O4 |
|---|---|
| Calculated formula | C21 H24 F3 N O4 |
| SMILES | FC(F)(F)C(=C(C)C)C(c1c2ccccc2n(c1)C)CC(C(=O)OC)C(=O)OC |
| Title of publication | Efficient trifluoromethylation via the cyclopropanation of allenes and subsequent C‒C bond cleavage |
| Authors of publication | Tang, Yang; Yu, Qiong; Ma, Shengming |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 1762 |
| a | 15.6855 ± 0.0006 Å |
| b | 9.6366 ± 0.0003 Å |
| c | 13.4345 ± 0.0005 Å |
| α | 90° |
| β | 96.4 ± 0.001° |
| γ | 90° |
| Cell volume | 2018.03 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0632 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236064 (current) | 2019-11-24 | cif/ Adding structures of 1553818, 1553819, 1553820, 1553821 via cif-deposit CGI script. |
1553820.cif |
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Users of the data should acknowledge the original authors of the
structural data.