N,N′-双(4-甲基苯基)脲的合成及晶体结构

Synthesis and crystal structure of N,N′-bis(p-tolyl) urea

研究了N,N′-双(4-甲基苯基)脲的合成及其晶体结构的表征.以对甲苯胺与尿素为原料,合成得到了目标产物,然后利用溶剂缓慢挥发得到该化合物的单晶,并对其进行了X射线单晶衍射分析.晶体结构分析结果表明:该晶体属于正交晶系,所属空间群为Pna21,a=1.001 1(2)nm,b=0.465 10(9)nm,c=2.797 3(6)nm,α=β=γ=90.00°,Dc=1.225 g/cm3,Z=4,F(000)=512,μ=0.078 mm-1,最终偏差因子分别为R[F2>2σ(F2)]=0.050 0,wR(F2)=0.164 8.分子之间通过相邻分子间形成的N—H…O氢键相连.分子间的氢键使得晶体结构稳定性增强.

The synthesis of N,N＇-bis（p-tolyl）urea and its crystal structure from it was studied. The target compound was synthesized by the reaction of p-toluidine with urea, from which the single crystal was obtained by slowly evaporation of solvent. The structure of the compound was confirmed by single crystal X-ray diffraction analysis. X- ray analysis revealed that the crystal belonged to orthorhombic, space group Pna21 with a=1.0011 （2） nm, b = 0.46510 （9） nm, c=2.7973 （6） nm, α=β=γ=90.00°, Dc =1.225 g/cm^3, Z=4, F（000） =512, μ=0.078 mm^-1, the final R[F^2 〉2σ（F^2） ] =0.0500 and wR （F^2） =0.1648. In the crystal, molecules were linked by intermolecular N-H…O hydrogen bonds to form a linear structure. The intermolecular hydrogen bonds could be effective in the stabilization of the crystal structure.