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Information card for entry 7129183
Preview
| Coordinates | 7129183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H16 F N O4 S |
|---|---|
| Calculated formula | C20 H16 F N O4 S |
| SMILES | c1ccccc1c1c(ncc(c1F)C(=O)OC)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Cu/Base Co-catalyzed [3 + 3] Cycloaddition for the Synthesis of Highly Functionalized 4-Fluoropyridines |
| Authors of publication | Dong, Jinhuan; Feng, Wanzhong; Wang, Lei; Li, Mei; Chen, Zhe; Xu, Xianxiu |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 6.0579 ± 0.0002 Å |
| b | 15.5439 ± 0.0005 Å |
| c | 9.8183 ± 0.0003 Å |
| α | 90° |
| β | 92.62 ± 0.003° |
| γ | 90° |
| Cell volume | 923.56 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270213 (current) | 2021-11-03 | cif/ Adding structures of 7129182, 7129183, 7129184 via cif-deposit CGI script. |
7129183.cif |
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Users of the data should acknowledge the original authors of the
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