Structural study of 5-methoxyfuro[3,2-e]imidazo[1,2-c]pyrimidine

The nmr and X-ray diffraction data of the novel ring system furo3,2-e]imidazo1,2-c]pyrimidine are reported in this paper. The crystal and molecular structure of this compound (C₉H₇N₃O₂·1/2H₂O) has been solved at room temperature. Crystals are monoclinic in a space group of P2/n with cell constants a = 9.982(8), b = 13.526(9) and c = 13.981(9) Å, β = 107.44(5)°, V = 1800.9 ų, Z = 8, D_x = 1.462 Mg·m^?3. The structure was solved by full matrix least square refinement giving a final R = 0.054 (Rw = 0.069) for 1263 reflections (I>3.0σ(I)). The compound is essentially planar, existing in two slightly structural different forms, A and B. These are held in pairs with symmetry related molecules by hydrogen bonds formed with two water molecules. Then the dimeric units are stacked parallel to the c axis to form the tridimensional packing.