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Information card for entry 7128143
Preview
| Coordinates | 7128143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 F O5 |
|---|---|
| Calculated formula | C23 H21 F O5 |
| SMILES | F[C@@]12C(=O)c3c(O[C@@]1(O[C@@H](OC(=O)C)C[C@H]2C)/C=C/c1ccccc1)cccc3 |
| Title of publication | Assembly of fluorinated chromanones <i>via</i> enantioselective tandem reaction. |
| Authors of publication | Lu, Mengxue; Xiong, Zongli; Zhou, Yuqiao; Wang, Xin; Li, Xiaoyi; Duan, Jingxiang; Yao, Weijun; Xia, Yi; Wang, Zhen |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 38 |
| Pages of publication | 4722 - 4725 |
| a | 8.5243 ± 0.0002 Å |
| b | 14.7793 ± 0.0004 Å |
| c | 15.8032 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1990.94 ± 0.09 Å3 |
| Cell temperature | 145 ± 2 K |
| Ambient diffraction temperature | 145 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128143.cif |
| 265901 | 2021-06-05 | cif/ Updating files of 7128143 Original log message: Adding full bibliography for 7128143.cif. |
7128143.cif |
| 263926 | 2021-04-07 | cif/ Adding structures of 7128143 via cif-deposit CGI script. |
7128143.cif |
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Users of the data should acknowledge the original authors of the
structural data.