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Information card for entry 4127937
Preview
| Coordinates | 4127937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 O4 |
|---|---|
| Calculated formula | C19 H20 O4 |
| SMILES | O(C)c1ccc(cc1/C=C/C(=O)OCC)c1ccc(OC)cc1 |
| Title of publication | Sequential Functionalization of meta-C-H and ipso-C-O Bonds of Phenols. |
| Authors of publication | Xu, Jiancong; Chen, Jingjing; Gao, Feng; Xie, Shuguang; Xu, Xiaohua; Jin, Zhong; Yu, Jin-Quan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 5 |
| Pages of publication | 1903 - 1907 |
| a | 13.28 ± 0.003 Å |
| b | 20.622 ± 0.004 Å |
| c | 5.7279 ± 0.0011 Å |
| α | 90° |
| β | 95.38 ± 0.03° |
| γ | 90° |
| Cell volume | 1561.7 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221095 (current) | 2019-11-02 | cif/ Adding structures of 4127937 via cif-deposit CGI script. |
4127937.cif |
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Users of the data should acknowledge the original authors of the
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