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化学学报
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化学学报 ›› 1989, Vol. 47 ›› Issue (8): 731-737. 上一篇    下一篇

研究论文

杯芳烃的研究 I: 三乙酰氧基羟基杯[4]芳烃的合成及其与乙腈形成的包合物的晶体结构

张丕明;郭芳;黄志镗   

  1. 中国科学院化学研究所
  • 发布日期:1989-08-15

The study of calixarene I: Synthesis of triacetoxyhydroxycalix-[4]-arene and crystal structure of its acetonitrile clathrate

ZHANG PIMING;GUO FANG;HUANG ZHITANG   

  • Published:1989-08-15

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本文报道了25,26,27-三乙酰氧基-28-羟基杯[4]芳烃的合成, 并通过^1H NMR,^1^2C NMR, IR以及元素分析对它进行了表征, 三乙酰氧基羟基杯[4]芳烃在乙腈中重结晶可得到1:1包合物的单晶, X射线结构分析确定它为单斜晶系, 其空间群为P21/n, 属分子间包合物, 在晶体中, 三乙酰氧基羟基杯[4]芳烃呈“内式"的部分锥形构象, 残留羟基处在分子中央, 被苯环和乙酰氧基所包围, 这种构象不利于对残留羟基的进攻。

关键词: 晶体结构测定, 乙酸酯, Ｘ射线衍射分析, 质子磁共振谱法, 大环化合物, 酰氧基, 构象, 乙腈, 包合物, 杯芳烃

25,26,27-Triacetoxy-28-hydroxycalix[4]arene (I) was synthesized and characterized by 1H NMR, 13C NMR, IR, and elemental anal. A single crystal of its (1:1) acetonitrile clathrate was obtained by recrystg. the compound from acetonitrile. The results of x-ray anal. show that the crystal is monoclinic and its space group belongs to P21/n and the clathrate is an intermol. one. In the crystal, triacetoxyhydroxycalix[4]arene exits in an "inside" partial cone conformation and a residual OH group lies in the center of the mol., which is surrounded with three OAc groups and four benzene rings. Thus, the conformation is unfavorable for attacking the OH group.

Key words: CRYSTAL STRUCTURE DETERMINATION, ACETIC ACID ESTER, X-RAY DIFFRACTION ANALYSIS, PROTON MAGNETIC RESONANCE SPECTROMETRY, MACROCYCLIC COMPOUNDS, ACYLOXY, CONFORMATION, ACETONITRILE, CLATHRATES, CALIXARENE

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