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Information card for entry 4031935
Preview
| Coordinates | 4031935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 F O3 |
|---|---|
| Calculated formula | C14 H15 F O3 |
| SMILES | Fc1ccc2C(=O)[C@@](O)([C@](C(=O)C)(Cc2c1)C)C |
| Title of publication | Asymmetric Desymmetrization of 1,3-Diketones via Intramolecular Benzoin Reaction. |
| Authors of publication | Li, Yuanzhen; Yang, Shuang; Wen, Genfa; Lin, Qiqiao; Zhang, Guoxiang; Qiu, Lin; Zhang, Xiaoyan; Du, Guangfen; Fang, Xinqiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 7 |
| Pages of publication | 2763 - 2769 |
| a | 7.083 ± 0.0002 Å |
| b | 7.1796 ± 0.0002 Å |
| c | 11.8698 ± 0.0003 Å |
| α | 90° |
| β | 92.156 ± 0.003° |
| γ | 90° |
| Cell volume | 603.19 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031935.cif |
| 181338 | 2016-04-04 | cif/ Adding structures of 4031935 via cif-deposit CGI script. |
4031935.cif |
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Users of the data should acknowledge the original authors of the
structural data.