标题:Synthesis and Crystal Structure of Ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1H-Pyrazole-5-carboxylate
作者:Wang Yi; Shao Hua; Xu Wei-Ren; Wang Jian-Wu
作者机构:[Wang Yi] School of Chemistry and Chemical Engineering,Shandong University, Jinan, Shandong 250100, China.;[Wang Jianwu] School of Chemistry and Chemi 更多
通讯作者:Wang, JW(jwwang@sdu.edu.cn)
通讯作者地址:[Wang, JW]Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.
来源:CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
出版年:2012
卷:31
期:1
页码:110-114
关键词:synthesis; crystal structure; pyrazole; alkylation; regioselectivity
摘要:The title compound ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate 1 has been synthesized and structurally characterized by single-crystal X-ray diffraction. The crystal is of monoclinic (C15H17BrN2O3, M-r = 353.22), space group C2(1) with a = 24.691(7), b = 6.7678(17), c = 17.884(5) angstrom, beta = 97.184(5)degrees, V = 2965.1(13) angstrom(3), Z = 8, D-c = 1.583 g.cm(-3), F(000) = 1440, mu = 2.784 mm(-1), the final R = 0.0260 and wR = 0.0596 for 2684 observed reflections with I>2 sigma(I). All the carbon atoms in the molecule are nearly coplanar except C(15), with a large conjugated system among the carbonyl group, pyrazole ring and the benzene ring. Three non-classical intermolecular hydrogen bonds help to stabilize the crystal lattice. The regioselectivity was rationalized based on the coordination of potassium ion with the N-anion and the carbonyl oxygen atom.
收录类别:CSCD;SCOPUS;SCIE
WOS核心被引频次:1
Scopus被引频次:4
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84862932756&partnerID=40&md5=02e36bb08813a44d44a75f112a98942e
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