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Information card for entry 7159662
Preview
| Coordinates | 7159662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H7 Br F2 O3 |
|---|---|
| Calculated formula | C11 H7 Br F2 O3 |
| SMILES | Brc1cc2OC=C(C(=O)c2cc1)C(O)C(F)F |
| Title of publication | Metal-free synthesis of difluoro/trifluoromethyl carbinol-containing chromones <i>via</i> tandem cyclization of <i>o</i>-hydroxyaryl enaminones. |
| Authors of publication | Wu, Long-Hui; Liu, Xia; Liu, Zhao-Wen; Chen, Zhi-Xi; Fu, Xin-Lei; Yang, Kai |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2023 |
| Journal volume | 21 |
| Journal issue | 46 |
| Pages of publication | 9236 - 9241 |
| a | 11.4857 ± 0.0015 Å |
| b | 9.7788 ± 0.0014 Å |
| c | 9.6329 ± 0.0011 Å |
| α | 90° |
| β | 101.874 ± 0.012° |
| γ | 90° |
| Cell volume | 1058.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0867 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1727 |
| Weighted residual factors for all reflections included in the refinement | 0.2021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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 |
|---|---|---|---|
| 288881 (current) | 2024-01-06 | cif/ Updating files of 7159662 Original log message: Adding full bibliography for 7159662.cif. |
7159662.cif |
| 287554 | 2023-11-12 | cif/ Adding structures of 7159662 via cif-deposit CGI script. |
7159662.cif |
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Users of the data should acknowledge the original authors of the
structural data.