一种新型β-二酮类席夫碱的合成及其晶体结构

Synthesis and Crystal Structure of a Novel β-Diketone Schiff Base

合成了乙酰丙酮缩季戊四胺席夫碱,采用元素分析、红外光谱、核磁共振氢谱、质谱和单晶X射线衍射等测试技术对该化合物进行了表征。结果表明,化合物晶体属于单斜晶系,C2/c空间群,晶胞参数为:a=1.238 9(2),b=1.348 3(2),c=1.566 9(3)nm,β=91.243(7),°V=2.616 9(7)nm3,Z=4,Dc=1.169 g/cm3,Mr=460.61,R1=0.063 8,wR2=0.219 2;结构分析表明,席夫碱固体时和氯仿溶液中均存在互变异构现象,且晶体中分子通过π-π堆积和C—H-π相互作用沿b轴方向形成了一维链状结构。CCDC为673 957。

A novel β-diketone Schiff base was synthesized from acetylacetone and pentaerythrityl tetramine and characterized by elemental analysis, IR, ^1H NMR, MS and single crystal X-ray diffraction analysis. The crystal belongs to monoclinic system, and the space group is C2/c, with the crystal cell parameters a=1.2389（2）,b=1.3483（2）,c=1.5669（3）nm,β=91.243（7）°,V=Z6169（7）nm^3,Z=4,De=1.169g/cm^3,M,=460.61,R1=0.0638,wR2=0.2192. The structural analysis revealed that the tauto- merism of the Schiff base occurs in either chloroform solution or solid state, and 1D chains are formed via π-π stacking interactions and C--H-π interactions along the direction of the b axis. CCDC ：673 957.