Crystal Structure of 3-Allyl-5,5-Dimethylhydantoin

In this paper single crystals of 3-allyl-5,5-dimethylhydantoin (ADMH) have successfully extracted through recrystallization from a mixture solvents of dichloromethane and petroleum ether. By using single-crystal X-ray diffraction technique, its crystal structure has been determined to belong to monoclinic system, with space group P2(1)/n, a0.599?53(12), b0.983?7(2), c1.529?0(3)?nm, β100.43(3)°, V0.886?9(3)?nm3, Z4, D_c1.260?g/cm³, F(000)360, μ(MoK_α)0.092?mm^-1, M_r168.20, R0.042?2 and wR0.108?5 for 1?755 observed reflections (I>2σ(I)). Also, its chemical formula has been confirmed as C₈H₁₂N₂O₂. Results of crystal structures determination for the compound show that the bond of N(1)-C(2) has a double-bond characteristic and there are intermolecular hydrogen bonds. This crystal exists in the form of dimers, in which the two constituent ADMH molecules build into an H-bond-centered symmetric pattern.