摘要
The title compound of trans-3-phenyl-2-propenoic acid （C9H802）, 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） A, V = 744.89（2） A3, Z= 4, Dc= 1.321 g/cm3, Mr = 148.15, F（000） = 312, and/t μ=0.764 mm-1. A total of 2661 reflections with 1447 unique ones （Rint = 0.0137） were collected, in which 1447 were observed （I〉2σ（/））. There were two C9H802 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 and Van der Walls＇ forces.
反式3-苯基-2-丙烯酸(C_9H_8O_2)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P2_1/n, a=5.55916(10), b=17.4870(3), c=7.70677(13)?,V=744.89(2)?~3, Z=4, Dc=1.321 g/cm^3, 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, w R=0.1123。一个不对称单元中存在两个C_9H_8O_2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。
基金
The China Agriculture Research System(Grant No.CARS-21)
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)
