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Information card for entry 1553175
Preview
| Coordinates | 1553175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H7 F6 N3 |
|---|---|
| Calculated formula | C11 H7 F6 N3 |
| SMILES | C(c1c(CC(F)(F)F)n(c2ccccc2)nn1)(F)(F)F |
| Title of publication | Silver-catalyzed [3 + 2] cycloaddition of isocyanides with diazo compounds: new regioselective access to 1,4-disubstituted-1,2,3-triazoles |
| Authors of publication | Wang, Shuai; Yang, Li-Jun; Zeng, Jun-Liang; Zheng, Yan; Ma, Jun-An |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 11 |
| Pages of publication | 1468 |
| a | 10.63 ± 0.007 Å |
| b | 8.222 ± 0.005 Å |
| c | 13.645 ± 0.008 Å |
| α | 90° |
| β | 100.814 ± 0.005° |
| γ | 90° |
| Cell volume | 1171.4 ± 1.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
1553175.cif |
| 233664 | 2019-11-23 | cif/ Adding structures of 1553174, 1553175 via cif-deposit CGI script. |
1553175.cif |
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Users of the data should acknowledge the original authors of the
structural data.