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Information card for entry 7240812
Preview
| Coordinates | 7240812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H11 Br N2 O3 |
|---|---|
| Calculated formula | C18 H11 Br N2 O3 |
| SMILES | Brc1ccc(c(c2ncc(c3ccc(C(=O)OC)cc3)o2)c1)C#N |
| Title of publication | Synthesis of 2,5-diaryloxazoles through rhodium-catalyzed annulation of triazoles and aldehydes |
| Authors of publication | Li, Jian; Zhu, Shang-Rong; Xu, Yue; Lu, Xue-Chen; Wang, Zheng-Bing; Liu, Li; Xu, De-feng |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 42 |
| Pages of publication | 24795 - 24799 |
| a | 7.6 Å |
| b | 17.754 Å |
| c | 11.242 Å |
| α | 90° |
| β | 91.42° |
| γ | 90° |
| Cell volume | 1516.42 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1566 |
| Weighted residual factors for all reflections included in the refinement | 0.1622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.34138 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240812.cif |
| 258026 | 2020-10-06 | cif/ Updating files of 7240812 Original log message: Adding full bibliography for 7240812.cif. |
7240812.cif |
| 253603 | 2020-07-01 | cif/ Adding structures of 7240812 via cif-deposit CGI script. |
7240812.cif |
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Users of the data should acknowledge the original authors of the
structural data.