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Information card for entry 4034575
Preview
| Coordinates | 4034575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H10 Cl F3 O2 |
|---|---|
| Calculated formula | C16 H10 Cl F3 O2 |
| SMILES | Cl[C@@H]1c2c(C(=O)O[C@H]1c1ccccc1)cc(cc2)C(F)(F)F.Cl[C@H]1c2c(C(=O)O[C@@H]1c1ccccc1)cc(cc2)C(F)(F)F |
| Title of publication | Regioselective Chlorolactonization of Styrene-Type Carboxylic Esters and Amides via PhICl<sub>2</sub>-Mediated Oxidative C-O/C-Cl Bond Formations. |
| Authors of publication | Xing, Linlin; Zhang, Yong; Zhang, Yilin; Ai, Zhenkang; Li, Xuemin; Du, Yunfei; Deng, Jun; Zhao, Kang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 21 |
| Pages of publication | 13832 - 13840 |
| a | 8.30352 ± 0.00008 Å |
| b | 8.62547 ± 0.00011 Å |
| c | 10.50067 ± 0.00011 Å |
| α | 106.302 ± 0.001° |
| β | 101.893 ± 0.0009° |
| γ | 103.836 ± 0.001° |
| Cell volume | 670.1 ± 0.015 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 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 | 0.0298 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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 |
|---|---|---|---|
| 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. |
4034575.cif |
| 223063 | 2019-11-04 | cif/ Adding structures of 4034575 via cif-deposit CGI script. |
4034575.cif |
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Users of the data should acknowledge the original authors of the
structural data.