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首页> 外文期刊>Journal of chemical crystallography >Synthesis, thermal reactivity and structure of 1,2-bis(4-hydroxy-3-methoxyphenylethynyl)benzene
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Synthesis, thermal reactivity and structure of 1,2-bis(4-hydroxy-3-methoxyphenylethynyl)benzene

机译：1,2-双（4-羟基-3-甲氧基苯基乙炔基）苯的合成，热反应性和结构

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摘要

The crystal structure of the new enediyne 3 was determined by X-ray diffraction. 3 crystallizes in the orthorhombic space group Pbca ( No. 61) with a = 12.7148( 9) angstrom, b = 7.4872( 8) angstrom, c = 38.890( 4) angstrom, alpha = beta = gamma = 90 degrees and Z = 8. The three-dimensional structure is characterized by an 8-membered cyclic array linking four molecules of 3 by hydrogen bonding between phenolic and methoxy groups. Furthermore, stabilization by pi - pi-stacking and CH center dot center dot center dot pi interactions is present. The important cd distance ( between the two terminal acetylene carbons of the enediyne) which is relevant for the Bergman cyclization, was determined to 401 pm, being in good agreement with the high cyclization barrier (Delta G double dagger = 147.9 kJ mol(-1) at 220 degrees C) that was determined by differential scanning calorimetry (DSC).
机译：通过X射线衍射确定新的二烯3的晶体结构。 3在正交空间群Pbca（No. 61）中结晶，a = 12.7148（9）埃，b = 7.4872（8）埃，c = 38.890（4）埃，alpha = beta =伽马= 90度，Z = 8三维结构的特征是一个八元环状阵列，通过酚和甲氧基之间的氢键连接四个3的分子。此外，存在通过pi -pi堆积和CH中心点中心点中心点中心点pi相互作用的稳定作用。与Bergman环化有关的重要cd距离（烯二炔的两个末端乙炔碳之间）被确定为401 pm，与高环化势垒（Delta G双匕首= 147.9 kJ mol（-1）很好地吻合）在220摄氏度下），通过差示扫描量热法（DSC）测定。

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