Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7160552
Preview
| Coordinates | 7160552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 O2 |
|---|---|
| Calculated formula | C20 H22 O2 |
| Title of publication | Rhodium-catalyzed isomerization of homoallylic alcohols with a tethered carbonyl group: pathway to 1,6-diketones. |
| Authors of publication | Peng, Shuang; Su, Tong; Yang, Xuan; Li, Jia-Jie; Wan, Jie; Ni, Hai-Liang; Cao, Peng; Hu, Ping; Wang, Bi-Qin; Chen, Bin |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2025 |
| a | 19.3649 ± 0.0004 Å |
| b | 5.5425 ± 0.0001 Å |
| c | 17.0356 ± 0.0004 Å |
| α | 90° |
| β | 116.075 ± 0.002° |
| γ | 90° |
| Cell volume | 1642.33 ± 0.07 Å3 |
| Cell temperature | 295.7 ± 0.1 K |
| Ambient diffraction temperature | 295.7 ± 0.1 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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 |
|---|---|---|---|
| 299685 (current) | 2025-05-15 | cif/ Adding structures of 7160552 via cif-deposit CGI script. |
7160552.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.