Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3-oxo-1,3-dihydro-5-isobenzofurancarboxylate

作     者：徐晓倩 王晓奎 杨世颖 郑志兵 赵国明 李松 

作者机构：Institute of Pharmacology and ToxicologyAcademy of Military Medical Sciences Shenyang Pharmaceutical University Institute of Materia Medica Chinese Academy of Medical Sciences & Peking Union Medical College 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2010年第29卷第1期

页      面：43-46页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the National High-tech R&D Program (863 Program) (2006AA020605) the National Basic Research Program of China (973 Program) (2004CB518908) 

主　　题：isobenzofurancarboxylate phthalide crystal structure synthesis 

摘      要：The crystal structure of the title compound（C17H12ClFO5,Mr=350.72） was determined by single-crystal X-ray *** crystal belongs to monoclinic,space group P21/c,with a=7.693（1）,b=15.767（1）,c=12.986（1）,β=97.23（1）°,V=1562.6（2）3,Z=4,Dc= 1.491 g/cm3,λ（MoKα）=0.71073,F（000）=720,μ（MoKα）=0.280 mm-1,R=0.0563 and wR=0.1674.A total of 3592 unique reflections were collected,of which 2462 with Ⅰ＆gt;2σ（Ⅰ） were ***-membered lactone rings and hydroxyl-substituted phenyl rings are approximately coplanar with their dihedral angle of 4.1°. The dihedral angle between two different phenyl rings is 71.3°. To our interest, intramolecular O（1）-H（1）…O（4） hydrogen bonds could be found in each molecule. Intramolecular hydrogen bonds and intermolecular van der Waals force contribute to the stability of the structure.