Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224722
Preview
| Coordinates | 7224722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 F O4 |
|---|---|
| Calculated formula | C12 H13 F O4 |
| SMILES | Fc1ccc(cc1)C(=O)C[C@@H](O)C(=O)OCC |
| Title of publication | Asymmetric Transfer Hydrogenation of γ-aryl α, γ-dioxo-butyric acid esters |
| Authors of publication | Mo, Yuanzhao; Nie, HuiFang; Lei, Yang; Zhang, Dongxu; Li, XiaoYe; Wang, QiaoFeng; zhang, shengyong |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 5.059 ± 0.005 Å |
| b | 10.704 ± 0.012 Å |
| c | 11.363 ± 0.012 Å |
| α | 90° |
| β | 101.62 ± 0.02° |
| γ | 90° |
| Cell volume | 602.7 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1518 |
| Residual factor for significantly intense reflections | 0.0777 |
| Weighted residual factors for significantly intense reflections | 0.1627 |
| Weighted residual factors for all reflections included in the refinement | 0.1941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224722.cif |
| 179728 | 2016-03-25 | cif/ Adding structures of 7224722, 7224723 via cif-deposit CGI script. |
7224722.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.