5-苯基-3,5-二乙氧基-2(5H)-呋喃酮的晶体结构

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

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 with parameters 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 = 1.248g/cm3, F(000) =264, μ(MoK() = 0.0851mm－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 ?. 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)～C(4), O(4)] and the benzene ring C(11)～C(16)] is 79.39o.