2-[2-(1H-1,2,4-三氮唑-1-基)乙基]-1H-苯并咪唑水合物的合成、晶体结构及光谱研究

Synthesis,Crystal Structure and Spectroscopic Studies of 2-[2-(1H-1,2,4-Trizole-1-yl)ethyl]-1H-Benzimidazole Hemihydrate

利用1H-1,2,4-三氮唑-1-丙酸与邻苯二胺的缩合反应合成了一种非对称双杂环化合物2-[2-(1H-1,2,4-三氮唑-1-基)乙基]-1H-苯并咪唑的水合物,通过元素分析、红外光谱、荧光光谱和X-射线单晶衍射对其组成和结构进行了分析表征。该化合物属于正交晶系,空间群为Pbcn,晶胞参数为:a=2.873 55(13)nm,b=0.766 68(3)nm,c=1.011 59(4)nm,β=90°,V=2.228 62(15)nm3,Z=4。双杂环分子在固态时采用对位交叉构象,相应的C7—C8—C9—N3扭转角为174.30(19)°。苯并咪唑环上的两个N原子都参与了N—H…N分子间氢键的形成,将相邻的双杂环化合物分子连接成一维超分子链,两条一维链通过与结晶水分子间的O—H…N氢键作用进一步构筑成一维超分子管道。

The hemihydrate of an unsymmetrical bisheterocyclic compound 2- [-2- （1H-1,2,4-trizole- 1-yl ） ethyl]-lH-benzimidazole was prepared through the condensation of 1H-l, 2,4-triazole-l-propionic acid with o-phenylenediamine, which was characterized by elemental analysis,infrared spectra, fluorescence spectra and X-ray single-crystal diffraction. The compound belongs to orthorhombic system,space group Pbcn with cell parameters：α=2. 873 55（13） nm,b=0. 766 68（3） nm,c=1. 011 59（4） nm,β=90°,V= 2. 228 62（15） nms and Z=4. In the solid state,the bisheterocyclic molecule adopts an anti conformation with the C7--C8--C9--N3 torsion angle being 174.30（19）°. Two N atoms of the benzimidazole moiety participate in the formation of a set of N--H...N hydrogen bonding interactions,which join the adjacent bisheterocyelic molecules to form a 1-D supramoleeular chain. Two such chains are further assembled into a 1-D supramolecular tape via O--H…N hydrogen bonds with the lattice water molecules.