反-环己二醇二(吡咯-2-)羧酸酯的合成与晶体结构(英文)

Synthesis and crystal structure of trans-1,2-cyclohexyl 1-H-pyrrole-2-carboxylate

合成了反式环己二醇二(吡咯-2-)羧酸酯,利用X-射线单晶衍射技术在室温下测定了该化合物的晶体结构.结果表明,标题化合物处于单斜晶系,C2/c空间群,晶胞参数为:a=1.832 7(18)nm,b=0.855 3(9)nm,c=1.012 2(10)nm,α=γ=90°,β=106.037(12)°,V=1.525(3)nm3,Z=4.在晶体结构中,环己烷部分采用了椅式构像,同时标题化合物是C2对称的;整个分子通过N—H…O氢键形成一维柱状结构,在C—H…π弱相互作用的帮助下进一步形成二维层状结构;化合物的红外光谱也进一步表明分子间存在N—H…O氢键相互作用.

A new pyrrole-based compound trans-1,2-cyclohexyl 1-H-pyrrole-2-carboxylate has been synthesized and characterized. It crystallizes in monoclinic, space group C2/c with a = 1. 832 7 （18） nm, b= 0. 855 3 （9） nm, c=1. 012 2（10） nm, a=γ=90°, β=106. 037（12）°, V.=1.525（3） nm^3 and 2=4. In this structure, the title compound has the C2 symmetry and the cyclohexane group adopts the chair conformation. The adjacent molecules are linked via paired N--H…O H-bonds to form pillared motifs, which are further assembled into a layered array v/a C--H…π interactions. The existence of N--H…O hydrogen bonds has also been confirmed by IR spectrum.