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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),6=17.4870(3),c=7.70677(13)(A),V=744.89(2) (A)3,Z=4,Dc=1.321 g/cm3,Mr=148.15,F(000)=312,μ=0.764 mm-1.对2661个观察到的独立的衍射点(Rint =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.“,”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) A,V=744.89(2) A3,Z =4,Dc =1.321 g/cm3,Mr =148.15,F(000) =312,and 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＞2o (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 and Van der Walls' forces.