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Information card for entry 1554394
Preview
| Coordinates | 1554394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13 F2 N O2 |
|---|---|
| Calculated formula | C17 H13 F2 N O2 |
| SMILES | FC(F)(c1nc2c(c3c1cccc3)cccc2)C(=O)OCC |
| Title of publication | Halodifluoroacetates as formylation reagents for various amines via unprecedented quadruple cleavage |
| Authors of publication | Ma, Xingxing; Deng, Shuilin; Song, Qiuling |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 24 |
| Pages of publication | 3505 |
| a | 8.3324 ± 0.0007 Å |
| b | 18.0049 ± 0.0015 Å |
| c | 18.9382 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2841.2 ± 0.4 Å3 |
| Cell temperature | 296.32 ± 0.1 K |
| Ambient diffraction temperature | 296.32 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0611 |
| 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 |
|---|---|---|---|
| 237187 (current) | 2019-11-24 | cif/ Adding structures of 1554394 via cif-deposit CGI script. |
1554394.cif |
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Users of the data should acknowledge the original authors of the
structural data.