5-苯基-3,5-二乙氧基-2(5H)-呋喃酮的晶体结构  

The Crystal Structure of 5-Phenyl-3,5-Diethoxy-2(5H)-Furanone (C_(14)H_(16)O_4)

作　　者：裴伟伟[1] 于巴特[1] 王鹏[1] 孙国斌[1] 

机构地区：[1]北京大学化学与分子工程学院,北京100871

出　　处：《Chinese Journal of Structural Chemistry》2001年第5期418-420,共3页结构化学（英文）

摘　　要：标题化合物C14H16O4的晶体结构用X-射线单晶衍射法测定。晶体属三斜晶系，P空间群，晶胞参数a =8.696(2), b=8.943(2) , c=9.379(2) ?, ( = 69.28(3), ( =76.67(3), ( =80.28(3)o, V=660.8(3) ? 3, Z=2, Mr=248.28, Dx=1.248 g/cm3, F(000)=264, μ(MoK()=0.0851 mm—1。晶体结构用直接法解出，经全矩阵最小二乘法对原子参数进行修正，最终的偏离因子为R=0.061, wR=0.089。标题化合物有2个环：呋喃酮环和苯环。由C(1)，C(2)，C(3)，C(4)，O(4)构成的五元呋喃酮环的5个原子较好地处于1个平面上，平均偏差为0.0078?。O(2)，O(3) 两个原子与呋喃酮环共平面。呋喃酮环和苯环之间的两面角为79.39o。The crystal structure of the title compound C14H16O4 has been determined by single crystal X-ray diffraction. The crystal is triclinic system, space group P (1) over bar with parameters a = 8.696 (2), b = 8.943 (2), c = 9.379(2)Angstrom, alpha = 69.28(3), beta = 76.67(3), gamma= 80.28(3)degrees, V= 660.8(3) Angstrom (3), Z=2, M-r =248.28, D-x = 1.248g/cm(3), F(000)=264, mu (MoK alpha)=0.0851 mm(-1). The structure was solved by direct methods and refined by fullmatrix least squares method to the final R=0.061, wR=0.089, X-ray analysis reveals that, there are furanone ring and benzene ring in the,title compound. The furanone ring constructed by C(1), C(2), C(3), C(4) and O(4) is nearly planar, with an average deviation of 0.0078 Angstrom. The two atoms, O(2) and O(3), are in the same plane with furanone ring. The dihedral angle between the furanone ring [C(1)similar toC(4), O(4)] and the benzene ring [C(11)-C(16)] is 79.39 degrees.

关 键 词：晶体结构 5-苯基-3 5-二乙氧基-2(5H)-呋喃酮 合成 X-射线单晶衍射 

分 类 号：O641[理学—物理化学]