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Information card for entry 1554977
Preview
| Coordinates | 1554977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 N3 |
|---|---|
| Calculated formula | C22 H17 N3 |
| SMILES | Nc1nc(nc(c1c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Utilization of nitriles as the nitrogen source: practical and economical construction of 4-aminopyrimidine and β-enaminonitrile skeletons |
| Authors of publication | Zhu, Yingzu; Li, Yinghua; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 3071 |
| a | 8.8058 ± 0.0008 Å |
| b | 10.1568 ± 0.0009 Å |
| c | 10.8636 ± 0.001 Å |
| α | 112.118 ± 0.009° |
| β | 90.659 ± 0.008° |
| γ | 106.96 ± 0.008° |
| Cell volume | 852.87 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554977.cif |
| 238248 | 2019-11-24 | cif/ Adding structures of 1554974, 1554975, 1554976, 1554977 via cif-deposit CGI script. |
1554977.cif |
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Users of the data should acknowledge the original authors of the
structural data.