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Information card for entry 1555025
Preview
| Coordinates | 1555025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H18 F3 N O2 |
|---|---|
| Calculated formula | C26 H18 F3 N O2 |
| SMILES | c1cccc2c1cc1C(=O)O[C@@H]([C@H](c1n2)c1ccc(cc1)C(F)(F)F)c1ccc(C)cc1.c1cccc2c1cc1C(=O)O[C@H]([C@@H](c1n2)c1ccc(cc1)C(F)(F)F)c1ccc(C)cc1 |
| Title of publication | One-pot synthesis of pyranoquinolin-1-ones via Rh(iii)-catalysed redox annulation of 3-carboxyquinolines and alkynes |
| Authors of publication | Yang, Zhijia; Pi, Chao; Cui, Xiuling; Wu, Yangjie |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2897 |
| a | 6.4787 ± 0.0005 Å |
| b | 10.7989 ± 0.0007 Å |
| c | 16.2052 ± 0.0006 Å |
| α | 79.201 ± 0.004° |
| β | 85.566 ± 0.005° |
| γ | 73.057 ± 0.007° |
| Cell volume | 1065.03 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1246 |
| Residual factor for significantly intense reflections | 0.0857 |
| Weighted residual factors for significantly intense reflections | 0.2528 |
| Weighted residual factors for all reflections included in the refinement | 0.2922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555025.cif |
| 238276 | 2019-11-24 | cif/ Adding structures of 1555023, 1555024, 1555025 via cif-deposit CGI script. |
1555025.cif |
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Users of the data should acknowledge the original authors of the
structural data.