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Information card for entry 1554791
Preview
| Coordinates | 1554791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 N3 O |
|---|---|
| Calculated formula | C21 H15 N3 O |
| SMILES | n12c(nnc2c2ccccc2OC)c2c(c3c1cccc3)cccc2 |
| Title of publication | One-pot synthesis of 3,4,5-trisubstituted 1,2,4-triazoles via the addition of hydrazides to activated secondary amides. |
| Authors of publication | Bechara, William S.; Khazhieva, Inna S.; Rodriguez, Elsa; Charette, André B |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1184 - 1187 |
| a | 10.5706 ± 0.0011 Å |
| b | 17.3802 ± 0.0016 Å |
| c | 10.1316 ± 0.001 Å |
| α | 90° |
| β | 96.996 ± 0.007° |
| γ | 90° |
| Cell volume | 1847.5 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1117 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
1554791.cif |
| 238119 | 2019-11-24 | cif/ Adding structures of 1554791 via cif-deposit CGI script. |
1554791.cif |
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Users of the data should acknowledge the original authors of the
structural data.