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Information card for entry 7242255
Preview
| Coordinates | 7242255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H19 N5 O |
|---|---|
| Calculated formula | C17 H19 N5 O |
| SMILES | O=C1N2Cc3n(nnc3)c3c(cccc3)[C@@H]2N[C@H]2[C@@H]1CCCC2.O=C1N2Cc3n(nnc3)c3c(cccc3)[C@H]2N[C@@H]2[C@H]1CCCC2 |
| Title of publication | Synthesis and biological evaluation of the new ring system benzo[f]pyrimido[1,2-d][1,2,3]triazolo[1,5-a][1,4]diazepine and its cycloalkane and cycloalkene condensed analogues |
| Authors of publication | El Haimer, Mohamed; Palkó, Márta; Haukka, Matti; Gajdács, Márió; Zupkó, István; Fülöp, Ferenc |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 6952 - 6957 |
| a | 11.5093 ± 0.0002 Å |
| b | 13.0753 ± 0.0002 Å |
| c | 10.9809 ± 0.0002 Å |
| α | 90° |
| β | 112.31 ± 0.002° |
| γ | 90° |
| Cell volume | 1528.79 ± 0.05 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
7242255.cif |
| 261881 | 2021-02-11 | cif/ Adding structures of 7242255, 7242256, 7242257 via cif-deposit CGI script. |
7242255.cif |
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Users of the data should acknowledge the original authors of the
structural data.