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

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	Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate
其他题名	Synthesis and Crystal Structure of Ethyl 4-（2-Chloro-4-fluorophenyl）-6-hydroxy-3-oxo-1,3-dihydro-5-isobenzofurancarboxylate
	Xu XiaoQian 1; Wang XiaoKui 1; Yang ShiYing 3; Zheng ZhiBing 1; Zhao GuoMing 1; Li Song 1
	2010
发表期刊	CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN	0254-5861
卷号	29 期号:1 页码:43-46
摘要	The crystal structure of the title compound (C17H12ClFO5, M-r = 350.72) was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2(1)/c, with a = 7.693(1), b = 15.767(1), c = 12.986(1) angstrom, beta = 97.23(1)degrees, V = 1562.6(2) angstrom(3), Z = 4, D-c = 1.491 g/cm(3), lambda(MoK alpha) = 0.71073, F(000) = 720, mu(MoK alpha) = 0.280 mm(-1), R = 0.0563 and wR = 0.1674. A total of 3592 unique reflections were collected, of which 2462 with I > 2 sigma(I) were observed. Five-membered lactone rings and hydroxyl-substituted phenyl rings are approximately coplanar with their dihedral angle of 4.1 degrees. The dihedral angle between two different phenyl rings is 71.3 degrees. To our interest, intramolecular O(1)-H(1)center dot center dot center dot 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.
其他摘要	The crystal structure of the title compound（C17H12ClFO5,Mr=350.72） was determined by single-crystal X-ray diffraction.The 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 observed.Five-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.
关键词	ALKYNE CYCLOTRIMERIZATION MYCOPHENOLIC ACID PHTHALIDES isobenzofurancarboxylate phthalide crystal structure synthesis
收录类别	CSCD
语种	英语
资助项目	[National High-tech RD Program] ; [National Basic Research Program of China]
CSCD记录号	CSCD:3819170
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/157465
专题	中国科学院金属研究所
作者单位	1.Acad Mil Med Sci, Institute Pharmacol & Toxicol, Beijing 100850, Peoples R China 2.中国科学院金属研究所 3.Chinese Acad Med Sci, Institute Mat Med, Beijing 100050, Peoples R China Institute Mat Med 4.Peking Union Med Coll, Beijing 100050, Peoples R China
推荐引用方式 GB/T 7714	Xu XiaoQian,Wang XiaoKui,Yang ShiYing,et al. Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2010,29(1):43-46.
APA	Xu XiaoQian,Wang XiaoKui,Yang ShiYing,Zheng ZhiBing,Zhao GuoMing,&Li Song.(2010).Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,29(1),43-46.
MLA	Xu XiaoQian,et al."Synthesis and Crystal Structure of Ethyl 4-(2-Chloro-4-fluorophenyl)-6-hydroxy-3oxo-1,3-dihydro-5-isobenzofurancarboxylate".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 29.1(2010):43-46.