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Information card for entry 8000263
Preview
| Coordinates | 8000263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide |
|---|---|
| Formula | C15 H15 N5 O |
| Calculated formula | C15 H15 N5 O |
| SMILES | O=C(NCc1ccccc1)c1nc2n(n1)c(cc(n2)C)C |
| Title of publication | Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates |
| Authors of publication | Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller |
| Journal of publication | Bioorganic & Medicinal Chemistry Letters |
| Year of publication | 2014 |
| Journal volume | 24 |
| Pages of publication | 3493 - 3498 |
| a | 20.3189 ± 0.0011 Å |
| b | 10.8268 ± 0.0005 Å |
| c | 15.6023 ± 0.0009 Å |
| α | 90° |
| β | 129.107 ± 0.003° |
| γ | 90° |
| Cell volume | 2663.4 ± 0.3 Å3 |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000263.cif |
| 204926 | 2018-01-08 | cif/ Adding structures of 8000263 via cif-deposit CGI script. |
8000263.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.