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Information card for entry 1556404
Preview
| Coordinates | 1556404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N3 |
|---|---|
| Calculated formula | C20 H21 N3 |
| SMILES | n1n(C2CCCCC2)c(nc1c1ccccc1)c1ccccc1 |
| Title of publication | Copper-mediated efficient three-component synthesis of 1,2,4-triazoles from amines and nitriles |
| Authors of publication | Kuang, Jinqiang; Chen, Bo; Ma, Shengming |
| Journal of publication | Org. Chem. Front. |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 186 |
| a | 15.3067 ± 0.0009 Å |
| b | 12.1443 ± 0.0007 Å |
| c | 18.1692 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3377.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1556404.cif |
| 244781 | 2019-11-28 | cif/ Adding structures of 1556404, 1556405 via cif-deposit CGI script. |
1556404.cif |
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Users of the data should acknowledge the original authors of the
structural data.