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Information card for entry 4037817
Preview
| Coordinates | 4037817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H13 F N2 O2 |
|---|---|
| Calculated formula | C13 H13 F N2 O2 |
| SMILES | c12ccc(cc1c(cn2COCF)CC#N)OC |
| Title of publication | Fluoromethoxymethylation of Nitrogen Heterocyclic Compounds with Fluoromethyl Iodide. |
| Authors of publication | Wang, Rongkang; Ding, Tianqi; Jiang, Lvqi; He, Wujuan; Yi, Wenbin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 4.2319 ± 0.0003 Å |
| b | 14.2453 ± 0.0009 Å |
| c | 19.5737 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1179.99 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246845 (current) | 2020-01-15 | cif/ Adding structures of 4037817 via cif-deposit CGI script. |
4037817.cif |
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Users of the data should acknowledge the original authors of the
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