Crystal structure of 3-Oxo-2-phenyl-3H-pyrazolo[1,2-a]pyrazol-4-io-1-olate

Abstract

The crystal structure of the title compound, C₁₂H₈N₂O₂, has been determined by single crystal X-ray diffraction methods at 295 K and refined by least-squares methods to a conventional residual of 0.050 for 1208 independent 'observed' reflections. Crystals are monoclinic, P2₁/a, a 14.375(10), b 6.330(8), c 10.780(8) Å, β 102.52(6)º, Z = 4. The molecular skeleton is substantially planar (σ(non-hydrogen atoms), 0.07 Å) with a delocalization pattern representative of a betaine comprising a pyrazolinium cation and a delocalized ,β-diketone rather than an 8 π-electron delocalized system.