Information card for entry 7160352

Structure parameters

• Chemical name: (E)-5-oxo-6-(2-oxo-2-phenylethylidene)-1,4,5,6-tetrahydropyrazine-2,3-dicarbonitrile
• Formula: C14 H8 N4 O2
• Calculated formula: C14 H8 N4 O2
• 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: 13.1843 ± 0.0014 Å
• b: 12.8448 ± 0.0014 Å
• c: 6.8879 ± 0.0007 Å
• α: 90°
• β: 94.584 ± 0.004°
• γ: 90°
• Cell volume: 1162.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1033
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No