N-取代苯甲酰胺衍生物的合成和结构表征

Synthesis and crystal structure of N-substituted benzamide

标题化合物C19H18N2O4是由(4Z)-4-((苯并[d][1,3]-6-二氧杂环戊烯基)亚甲基)-2-苯基恶唑-5(4H)-酮、N,N-二甲基甲酰胺在胍催化下水相中加热反应制得.结构通过单晶X射线衍射法测定,其晶体属单斜晶系,空间群P21/n,a=1.250(2)nm,b=2.054(3)nm,c=1.359(3)nm,α=γ=90°,β=96.057(3)°,V=3.469(1)nm3,相对分子质量Mr=338.35,晶胞密度Dc=1.296 g/cm3,Z=8,λ=0.071 073 nm,吸收系数μ(MoKα)=0.092mm-1,F(000)=1 424,最终偏离因子R=0.055 6,wR=0.110 5.分析了晶体中各平面间的二面角,并分析分子通过形成N-H…O氢键而堆积,相邻分子中的C21-C26苯环存在π-π堆积作用.

The title compound（C19H18N2O4） was synthesized by the reaction of（4Z）-4-（（benzo[d]dioxol-6-yl）methylene）-2-phenyl oxazol-5（4H）-one,N,N-dimethylformamide in aqueous medium with guanidine as catalyst and its crystal structure was determined by single-crystal X-ray diffraction.The crystal is of Monoclinic,space group P21/n,a =1.250（2） nm,b =2.054（3） nm,c =1.359（3） nm,α=γ=90°,β =96.057（3）°,V =3.469（1） nm3,Mr =338.35,Dc =1.296 g/cm3,Z =8,λ=0.071 073 nm,μ（Mokα） =0.092 mm-1,F（000） =1 424,R =0.055 6,wR =0.110 5.This paper analyzes the dihedral angle between the plane and analyze the molecules through the formation of the N-H...O hydrogen bonds and the accumulation of C21-C26 benzene rings in adjacent molecules exist π-π stacking interactions.