反式-3-苯基-2-丙烯酸的晶体结构

doi:10.5246/jcps.2018.09.067

中国药学(英文版) ›› 2018, Vol. 27 ›› Issue (9): 644-648.DOI: 10.5246/jcps.2018.09.067

反式-3-苯基-2-丙烯酸的晶体结构

马玉翠, 徐靓, 吴翠, 巢志茂^*

中国中医科学院中药研究所, 北京 100700

收稿日期:2018-03-21 修回日期:2018-04-15 出版日期:2018-09-29 发布日期:2018-08-20
通讯作者: Tel.: +86-13522705161, Fax: +86-010-64013996, E-mail: chaozhimao@icmm.ac.cn
基金资助:
The China Agriculture Research System (Grant No. CARS-21) and the public welfare research special project in General Administration of Quality Supervision, Inspection and Quarantine of the People’s Republic of China (Grant No. 201210209).

Crystal structure of trans-3-phenyl-2-propenoic acid

Yucui Ma, Liang Xu, Cui Wu, Zhimao Chao^*

Institute of Chinese Materia Medica, China Academy of Chinese Medicine sciences, Beijing 100700, China

Received:2018-03-21 Revised:2018-04-15 Online:2018-09-29 Published:2018-08-20
Contact: Tel.: +86-13522705161, Fax: +86-010-64013996, E-mail: chaozhimao@icmm.ac.cn
Supported by:
The China Agriculture Research System (Grant No. CARS-21) and the public welfare research special project in General Administration of Quality Supervision, Inspection and Quarantine of the People’s Republic of China (Grant No. 201210209).

摘要/Abstract

摘要：

反式3-苯基-2-丙烯酸(C₉H₈O₂)是中药肉桂和苏合香中的一种主要活性有机酸, 由反式3-苯基-2-丙烯醛氧化而得,通过X-单晶衍射分析结构特征。该晶体属于单斜晶系, 空间群P2₁/n, a = 5.55916(10), b = 17.4870(3), c = 7.70677(13) Å, V = 744.89(2) Å³, Z = 4, D_c= 1.321 g/cm³, M_r= 148.15, F(000) = 312, μ = 0.764 mm^–¹。对2661个观察到的独立的衍射点(R_int = 0.0137)进行计算, 得到R = 0.0395, wR = 0.1123。一个不对称单元中存在两个C₉H₈O₂分子, 羰基中的氧原子与羟基中的氢原子之间形成分子间氢键, 通过氢键和范德华力作用形成了3维层状结构。

关键词: 反式3-苯基-2-丙烯酸, 晶体结构, 有机酸, 层状结构

Abstract:

The title compound of trans-3-phenyl-2-propenoic acid (C₉H₈O₂), a main active organic acid of cinnamon bark and styrax, was obtained by oxidization from trans-3-phenyl-2-propenaldehyde and characterized by X-ray diffraction analysis. It crystallizes in monoclinic system, space group P2₁/n with a = 5.55916(10), b = 17.4870(3), c = 7.70677(13) Å, V = 744.89(2) Å³, Z = 4, D_c= 1.321 g/cm³, M_r= 148.15, F(000) = 312, and μ = 0.764 mm^–¹. A total of 2661 reflections with 1447 unique ones (R_int = 0.0137) were collected, in which 1447 were observed (I>2σ(I)).There were two C₉H₈O₂ molecules in an asymmetric unit. The structural unit was a dimer formed by the hydrogen bonding of the oxygen atom of carbonyl group and the hydrogen atom of hydroxyl group. A 3D layer structure was formed through hydrogen bonds andVan der Walls’ forces.

Key words: trans-3-Phenyl-2-propenoic acid, Crystal structure, Organic acid, Layer structure

中图分类号:

R916

Supporting:

马玉翠, 徐靓, 吴翠, 巢志茂. 反式-3-苯基-2-丙烯酸的晶体结构[J]. 中国药学(英文版), 2018, 27(9): 644-648.

Yucui Ma, Liang Xu, Cui Wu, Zhimao Chao. Crystal structure of trans-3-phenyl-2-propenoic acid[J]. Journal of Chinese Pharmaceutical Sciences, 2018, 27(9): 644-648.

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反式-3-苯基-2-丙烯酸的晶体结构

Crystal structure of trans-3-phenyl-2-propenoic acid

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