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Information card for entry 4131593
Preview
| Coordinates | 4131593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 N O |
|---|---|
| Calculated formula | C21 H15 N O |
| SMILES | o1c(nc2c1cccc2)C(=C\c1ccccc1)\c1ccccc1 |
| Title of publication | Rhodium/Copper Cocatalyzed Highly trans-Selective 1,2-Diheteroarylation of Alkynes with Azoles via C-H Addition/Oxidative Cross-Coupling: A Combined Experimental and Theoretical Study. |
| Authors of publication | Tan, Guangying; Zhu, Lei; Liao, Xingrong; Lan, Yu; You, Jingsong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 44 |
| Pages of publication | 15724 - 15737 |
| a | 11.4352 ± 0.0003 Å |
| b | 5.89377 ± 0.00016 Å |
| c | 23.7233 ± 0.0008 Å |
| α | 90° |
| β | 103.54 ± 0.003° |
| γ | 90° |
| Cell volume | 1554.43 ± 0.08 Å3 |
| Cell temperature | 293.52 ± 0.1 K |
| Ambient diffraction temperature | 293.52 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131593.cif |
| 241770 | 2019-11-25 | cif/ Adding structures of 4131593 via cif-deposit CGI script. |
4131593.cif |
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Users of the data should acknowledge the original authors of the
structural data.