The compound 1,6∶3,4-Bis(4,5-dimethyl)tetrahydro-3a,6adiphenylimidazo[4,5-d]imidazole-2,5(1H,3H)-dione (C40H40Cl0.33N4O10, Mr=748.58) has been synthesized for the first time. Complete assignments were achieved by using 1H NMR, IR, EI-MS, elemental analysis and single-crystal X-ray diffraction technique. The crystal belongs to Orthorhombic, space group C 2/c with a=29.280(4), b=11.861 7(16), c=1.921 2(3) nm, β=91.240(3), V=6.670 7(16)) nm3, Z=6, Dc=1.118 g/cm3, μ(MoKα)=0.092 mm-1, F(000)=3 146, R=0.0670 and wR=0.187 9 for 6551 observed reflections with I>2σ(I). X-ray analysis reveals that dimeric aggregates are formed through C-H…π interactions and and offset π-π stacking. In addition, the compound assembles to a three-dimensional network.ing structure by other hydrogen bond.
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