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Information card for entry 7160354
Preview
| Coordinates | 7160354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(5-Phenyl-1H-pyrazol-3-yl)-5H-imidazo[4,5-d]pyridazine-4,7-diamine hydrate |
|---|---|
| Formula | C17 H20 N9 O1.5 |
| Calculated formula | C17 H20 N9 O1.5 |
| SMILES | C(=O)N(C)C.c12c(N)[nH]nc(c1nc(c1cc(c3ccccc3)[nH]n1)n2)N.O |
| Title of publication | ANRORC type rearrangement/intermolecular cyclocondensation cascade of 5,6-dicyano-3-(2-oxo-2-ethyl)pyrazin-2(1<i>H</i>)-ones with hydrazine hydrate for the synthesis of 2-(pyrazol-3-yl)imidazo[4,5-<i>d</i>]pyridazines. |
| Authors of publication | Mamedov, Vakhid A.; Galimullina, Venera R.; Qu, Zheng-Wang; Zhu, Hui; Syakaev, Victor V.; Nikolaeva, Dariya V.; Rizvanov, Il'dar Kh; Gubaidullin, Aidar T.; Sinyashin, Oleg G.; Grimme, Stefan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2025 |
| Journal volume | 23 |
| Journal issue | 9 |
| Pages of publication | 2180 - 2189 |
| a | 24.826 ± 0.003 Å |
| b | 10.5319 ± 0.0013 Å |
| c | 16.192 ± 0.002 Å |
| α | 90° |
| β | 117.179 ± 0.004° |
| γ | 90° |
| Cell volume | 3766.2 ± 0.8 Å3 |
| Cell temperature | 162 ± 2 K |
| Ambient diffraction temperature | 162 ± 2 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299122 (current) | 2025-04-05 | cif/ Updating files of 7160352, 7160353, 7160354 Original log message: Adding full bibliography for 7160352--7160354.cif. |
7160354.cif |
| 298703 | 2025-04-03 | cif/7: Fixing Z values and formulae |
7160354.cif |
| 297515 | 2025-01-29 | cif/ Adding structures of 7160352, 7160353, 7160354 via cif-deposit CGI script. |
7160354.cif |
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