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Information card for entry 7241240
Preview
| Coordinates | 7241240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H21 N5 O2 |
|---|---|
| Calculated formula | C24 H21 N5 O2 |
| SMILES | O=C(Nc1ccccc1)C1=NN(C2N1[C@@H]1[C@H]3C[C@@H]([C@@H]1C(=O)N=2)C=C3)c1ccc(C)cc1.O=C(Nc1ccccc1)C1=NN(C2N1[C@H]1[C@@H]3C[C@H]([C@H]1C(=O)N=2)C=C3)c1ccc(C)cc1 |
| Title of publication | Retro Diels Alder protocol for regioselective synthesis of novel [1,2,4]triazolo[4,3-a]pyrimidin-7(1H)-ones |
| Authors of publication | Said, Awad I.; Palkó, Márta; Haukka, Matti; Fülöp, Ferenc |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 56 |
| Pages of publication | 33937 - 33943 |
| a | 15.9134 ± 0.0001 Å |
| b | 8.3868 ± 0.0001 Å |
| c | 16.4808 ± 0.0001 Å |
| α | 90° |
| β | 113.86 ± 0.001° |
| γ | 90° |
| Cell volume | 2011.59 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241240.cif |
| 258021 | 2020-10-06 | cif/ Updating files of 7241239, 7241240 Original log message: Adding full bibliography for 7241239--7241240.cif. |
7241240.cif |
| 256421 | 2020-09-15 | cif/ Adding structures of 7241239, 7241240 via cif-deposit CGI script. |
7241240.cif |
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Users of the data should acknowledge the original authors of the
structural data.