Information card for entry 7160353

Structure parameters

• Chemical name: 5,8-Diamino-5?-phenyl-1,4?-dihydrospiro[pyrazino[2,3-d]pyridazine-2,3?-pyrazol]-3(4H)-one
• Formula: C20 H28 N10 O3
• Calculated formula: C20 H28 N10 O3
• 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: 13.4925 ± 0.0009 Å
• b: 8.4402 ± 0.0005 Å
• c: 20.7218 ± 0.0014 Å
• α: 90°
• β: 103.011 ± 0.003°
• γ: 90°
• Cell volume: 2299.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1777
• Residual factor for significantly intense reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No