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Information card for entry 4038284
Preview
| Coordinates | 4038284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H13 Br F3 N O2 |
|---|---|
| Calculated formula | C22 H13 Br F3 N O2 |
| Title of publication | Diastereoselective Synthesis of 1,3-Diyne-Tethered Trifluoromethyl-Cyclopropanes through Sulfur Ylides-Mediated Cyclopropanation/ DBU-Mediated Epimerization Sequence. |
| Authors of publication | Chen, Guo-Shu; Yan, Xiaoxue; Chen, Shujie; Mao, Xiang-Yu; Li, Zhao-Dong; Liu, Yunlin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 7.3293 ± 0.0013 Å |
| b | 14.6561 ± 0.0014 Å |
| c | 18.0368 ± 0.0011 Å |
| α | 89.593 ± 0.007° |
| β | 79.654 ± 0.013° |
| γ | 86.612 ± 0.012° |
| Cell volume | 1902.6 ± 0.4 Å3 |
| Cell temperature | 99.98 ± 0.11 K |
| Ambient diffraction temperature | 99.98 ± 0.11 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2049 |
| Residual factor for significantly intense reflections | 0.1485 |
| Weighted residual factors for significantly intense reflections | 0.392 |
| Weighted residual factors for all reflections included in the refinement | 0.4268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.338 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250989 (current) | 2020-04-21 | cif/ Adding structures of 4038284 via cif-deposit CGI script. |
4038284.cif |
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Users of the data should acknowledge the original authors of the
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