Information card for entry 7160354

Structure parameters

• 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 ų
• 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