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Information card for entry 1544211
Preview
| Coordinates | 1544211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H5 F6 N O2 |
|---|---|
| Calculated formula | C14 H5 F6 N O2 |
| Title of publication | Identification of monodentate oxazoline as a ligand for copper-promoted ortho-C–H hydroxylation and amination |
| Authors of publication | Shang, Ming; Shao, Qian; Sun, Shang-Zheng; Chen, Yan-Qiao; Xu, Hui; Dai, Hui-Xiong; Yu, Jin-Quan |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1469 |
| a | 7.5465 ± 0.0013 Å |
| b | 7.9565 ± 0.0014 Å |
| c | 22.733 ± 0.004 Å |
| α | 84.375 ± 0.004° |
| β | 89.317 ± 0.004° |
| γ | 72.275 ± 0.004° |
| Cell volume | 1293.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1822 |
| Weighted residual factors for all reflections included in the refinement | 0.2054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544211.cif |
| 191515 | 2017-02-04 | cif/ Updating files of 1544210, 1544211 Original log message: Adding full bibliography for 1544210--1544211.cif. |
1544211.cif |
| 186785 | 2016-09-27 | cif/ Adding structures of 1544210, 1544211 via cif-deposit CGI script. |
1544211.cif |
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Users of the data should acknowledge the original authors of the
structural data.