Synthesis and Crystal Structure of 1,6:3,4-Bis(1,2-xylyiene) tetrahydro-imidazo[4,5-d]imidazole-2,5(1H,3H)-dione

The compound 1,6∶3,4-Bis(1,2-xylyiene)tetrahydro-imidazo[4,5-d]imidazole-2,5(1H,3H)-dione(C20H18N4O2, Mr=346.38) has been synthesized for the first time. Complete assignments were achieved by 1H NMR, IR, EI-MS, elemental analysis and single-crystal X-ray diffraction technique. The crystal belongs to monoclinic, space group P2(1)/n with a=10.266 0(16), b=11.298 5(18), c=1.452 20(20) nm, β=97.923(3), V=1.668 4(5) nm3, Z=4, Dc=1.379 g/cm3, μ(MoKα)=0.092 mm-1, F(000)=728, R=0.053 2 and wR=0.112 3 for 3632 observed reflections with I>2σ(I). X-ray analysis reveals dimeric aggregates are formed through hydrogen bond and offset π-π stacking. In addition, the compound assembles to a three-dimensional networking structure by other hydrogen bond.