作　　者： ; ; ; ; ;

机构地区： 徐州师范大学化学化工学院化学系

出　　处： 《徐州师范大学学报（自然科学版）》 2003年第2期46-49,共4页

摘　　要： 标题化合物C20H22FNO4由4 氟苯亚甲基氰乙酸乙酯和5,5 二甲基 1,3 环己二酮在三乙基苄基氯化铵(TE BA)存在下在水中加热反应而得,结构通过单晶X射线衍射法确定,其晶体属三斜晶系,空间群P-1,Mr=359 39,a=0.8266(1)nm,b=0.9773(1)nm,c=1.2375(2)nm,α=81 40(1)°,β=73 41(1)°,γ=82 15(1)°,V=0.9426(2)nm3,Z=2,Dc=1.266g·mm-3,μ=0 094mm-1,F(000)=380,最终的偏离因子为R=0 0403,Rw=0 1057,在分子结构中平面1(苯环)与平面2(C(8)、C(13)、C(14)、C(15))之间的二面角为89 56°,平面2与平面3(C(8)、C(9)、C(10)、C(12)、C(13))之间的二面角为13 37°,平面1与平面3之间的二面角为102 70°.吡喃环为船式构象,而与吡喃环稠合的六元环为信封式构象. The title compound (C20H22FNO4) has been synthesized by the reaction of ethyl 4fluorobenzylidenecyanoacetate with 5,5dimethyl1,3cyclohexaneclione in water in the presence of triethylbenzylammonium chloride (TEBA),and its structure was determined by monocrystalline Xray diffraction. The crystal is triclinic, space group P-1 with a=0.826 6(1) nm, b=0.977 3(1) nm, c=1.237 5(2) nm, α=8140(1)°, β=7341(1)°, γ=8215(1)°,Z=2,V=0.942 6(2) nm3,Mr=35939,Dc=1266 g·mm-1,μ (Mo Kα)=0094 mm-1, F(000)=380, The structure was solved by direct methods and refined by the fullmatrix method of leastsquares to the final R=0040 3 and Rw=0105 7. Xray analysis reveals that the dihedral angle between plane 1 (phenyl ring) and plane 2 (C(8), C(13), C(14), C(15)) is 8956°, between plane 2 and plane 3 (C(8), C(9), C(10), C(12), C(13)) is 1337°,between plane 1 and plane 3 is 10270°,the pyran cycle and the sixmembered cycle fused with it are of boat and envelope configurations in the structure respectively.

关 键 词： 氨基 二甲基 对氟苯基 氧代 四氢 苯并吡喃 甲酸乙酯 合成 晶体结构 绿色化学

领　　域： [理学] [理学]