Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554980
Preview
| Coordinates | 1554980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 F O3 |
|---|---|
| Calculated formula | C15 H12 F O3 |
| Title of publication | Direct methylation and carbonylation of in situ generated arynes via HDDA-Wittig coupling |
| Authors of publication | Liu, Baohua; Mao, Chunyan; Hu, Qiong; Yao, Liangliang; Hu, Yimin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2788 |
| a | 9.9135 ± 0.0004 Å |
| b | 11.2232 ± 0.0004 Å |
| c | 13.3885 ± 0.0005 Å |
| α | 94.007 ± 0.002° |
| β | 107.02 ± 0.001° |
| γ | 109.916 ± 0.001° |
| Cell volume | 1315.15 ± 0.09 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.2028 |
| Weighted residual factors for all reflections included in the refinement | 0.2261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554980.cif |
| 238250 | 2019-11-24 | cif/ Adding structures of 1554979, 1554980 via cif-deposit CGI script. |
1554980.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.