β-环糊精-对氨基苯甲醛包合物的合成和晶体结构

Synthesis and Crystal Structure of β-Cyclodextrin-4-aminobenzaldehyde Inclusion Compound

合成了β-环糊精-对氨基苯甲醛包合物,利用X-射线衍射分析测定了包合物的晶体结构,其分子式为(C42H70O35).(C7OH7N).6.17H2O,属单斜晶系,P21空间群,a=1.511 4(2)nm,b=1.026 4(4)nm,c=2.090 7(3)nm,Dc=1.494 g/cm3,β=110.42o(2),V=3.039 5(3)nm3,Z=2,μ=0.134 mm-1,F(000)=1 434,最小二乘修正后,最终偏离因子R1=0.075,S=0.996;晶体结构测定结果表明,该包合物为浅包结方式,客体分子(对氨基苯甲醛和水)与主体分子间靠分子内和分子间氢键来维系,形成密集的氢键网络,氢键作用力是包合物存在的一个重要因素.

The synthesis and crystal structure of β-cyclodextrin-4-aminobenzaldehyde inclusion compound are reported here. The formula is （C42H70O35）·（C7OH7N）·6.17H2O. The crystal structure is monoclinic, space group P21 with α=1.511 4（2）nm,b=1.026 4（4）nm,c=2.090 7（3）nm,Dc=1.494g/cm^3,β=110.42°（2）,V=3.0395（3）nm^3,Z=2,μ=0.134mm^-1,F（000）=1434, final R1 =0. 075. The results of structure determination indicate that the inclusion compound is in the style of ＂shallow inclusion＂. The hydrogen-bond between guest molecules （4 aminobenzaldehyde and the water molecules） and host molecules is the main force to form the supramolecular system and keep it stability. The structure is a dense hydrogen-bond network.