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, a=0.59953(12), b=0.9837(2), c=1.5290(3) nm, β=100.43(3)°, V=0.8869(3) nm³, Z=4, D_c=1.260 g/cm³, F(000)=360, μ(MoK_α)=0.092 mm^-1, M_r=168.20, R=0.0422 and wR=0.1085 for 1755 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. Copyright Protection.