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Information card for entry 1554947
Preview
| Coordinates | 1554947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H15 N3 O |
|---|---|
| Calculated formula | C25 H15 N3 O |
| SMILES | o1c2c(nc1C(=C\c1ccccc1)\C#N)c(nc1c2cccc1)c1ccccc1 |
| Title of publication | Gold-catalyzed dual annulation of azide-tethered alkynes with nitriles: expeditious synthesis of oxazolo[4,5-c]quinolines |
| Authors of publication | Su, Han; Bao, Ming; Pei, Chao; Hu, Wenhao; Qiu, Lihua; Xu, Xinfang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2404 |
| a | 9.8811 ± 0.0007 Å |
| b | 14.4238 ± 0.0007 Å |
| c | 13.7948 ± 0.0009 Å |
| α | 90° |
| β | 109.258 ± 0.007° |
| γ | 90° |
| Cell volume | 1856.1 ± 0.2 Å3 |
| Cell temperature | 279 ± 7 K |
| Ambient diffraction temperature | 279 ± 7 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0655 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1554947.cif |
| 238231 | 2019-11-24 | cif/ Adding structures of 1554946, 1554947 via cif-deposit CGI script. |
1554947.cif |
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Users of the data should acknowledge the original authors of the
structural data.