标题化合物C2 3H2 5O3Cl是由对氯苯甲醛与 5,5 二甲基 1 ,3环己二酮在乙二醇中反应而得。结构通过单晶X 射线衍射法测定 ,其晶体属于单斜晶系 ,空间群P2 1 /n ,a =6.0 4 8(1 ) ,b =1 9.543(3) ,c =1 7.42 0 (3) ,β =97.2 9(1 )° ,V =2 0 4 2 .2 (6) 3,Mr=384.90 ,Dc=1 2 52 g/cm3,Z =4,μ(MoKα) =2 .0 6cm- 1 ,F(0 0 0 ) =81 6。晶体结构用直接法解出 ,经用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 .0 39,Rw=0 .0 4 7。X 射线衍射分析表明 :平面 1 (C(8) -C(9) -C(1 9) )与平面 2 (C(1 0 ) -C(1 1 ) -C(1 2 ) )之间的两面角为1 6.2 4° ;平面 1与平面 3(C(7) -C(8) -C(9) )之间的两面角为 1 77.37° ;平面 1与平面 4(C(1 )-C(5) -C(6) )之间的两面角为 98.2 1°;平面 2与平面 3之间的两面角为 1 61 .1 2° ;平面 2与平面 4之间的两面角为 81 .98°;平面 3与平面 4之间的两面角为 79.1 5° The title compound C2 3H2 5O3Cl was obtained from the reaction of p-chlorobenzaldehyde with 5,5-dimethylcyclohexanedione in ethylene glycol. The structure was determined by single crystal X-ray diffraction. The crystal belongs to the monoclinic system with space group P2 1 / n, a = 6.04 8 (1), b = 1 9.543 (3), c = , β = 97.2 9 (1) °, V = 2042.2 (6) 3, Mr = 384.90, Dc = 122 52 g / cm3, Z = 4 and μ (MoKα) = 2.06 cm- 1, F (0 0 0) = 81 6. The crystal structure is solved by the direct method, and the atomic parameters are corrected by full matrix least square method. The final deviation factor is R = 0.039, Rw = 0.047. X-ray diffraction analysis showed that the difference between plane 1 (C (8) -C (9) -C (1 9)) and plane 2 (C (1 0) -C (1 1) -C (1 2)) The dihedral angle is 1 6.2 4 °; the dihedral angle between Plane 1 and Plane 3 (C (7) -C (8) -C (9)) is 1 77.37 °; Plane 1 and Plane 4 (C (1) C (5) -C (6)) is 98.2 1 °; the dihedral angle between plane 2 and plane 3 is 1 61 .1 2 °; the dihedral angle between plane 2 and plane 4 is 81 .98 °; the biconvex angle between plane 3 and plane 4 is 79.1 5 °