Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4127938
Preview
| Coordinates | 4127938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 F O3 |
|---|---|
| Calculated formula | C18 H17 F O3 |
| SMILES | Fc1ccc(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 | 16.296 ± 0.003 Å |
| b | 12.49 ± 0.003 Å |
| c | 7.3775 ± 0.0015 Å |
| α | 90° |
| β | 96.78 ± 0.03° |
| γ | 90° |
| Cell volume | 1491.1 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0835 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221096 (current) | 2019-11-02 | cif/ Adding structures of 4127938 via cif-deposit CGI script. |
4127938.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.