论文部分内容阅读
4-甲基苯甲酸乙酯由4-甲基苯甲酸在热的乙醇溶液中酯化获得,在室温下缓慢蒸发溶剂得到晶体。用元素分析、IR、X射线单晶衍射分析进行了结构表征。结构分析表明,晶体属单斜晶系,P21/c空间群,a=1.179 8(1)nm,b=1.3209(1)nm,c=1.160 0(1)nm,β=107.706(2)°,V=1.721 9(3)nm3,Z=8,ρ=1.267 g/cm3,C10H12O2,Mr=164.20,F(000)=704,μ(MoKα)=0.87 nm-1,R=0.084 1和wR=0.2789。总衍射点8 557个,独立衍射点3 027个,可观察点1 902个,满足I>2σ(I)。通过甲基与相邻分子的羰基之间的C-H…O氢键将4-甲基苯甲酸乙酯分子沿b轴方向组装成一维Z字超分子链。
Ethyl 4-methylbenzoate is obtained by esterification of 4-methylbenzoic acid in hot ethanol solution and the solvent is slowly evaporated at room temperature to give crystals. Structural characterization was carried out by elemental analysis, IR, X-ray single crystal diffraction analysis. The structural analysis shows that the crystal belongs to the monoclinic space group a = 1.179 8 (1) nm, b = 1.3209 (1) nm, c = 1.160 0 (1) nm and β = 107.706 (2) ° , V = 1.721 9 (3) nm3, Z = 8, ρ = 1.267 g / cm3, C10H12O2, Mr = 164.20, F (000) = 704, μ (MoKα) = 0.87 nm-1, = 0.2789. Total number of diffraction points 8 557, independent diffraction point 3 027, observable point 1 902, to meet I> 2σ (I). The ethyl 4-methylbenzoate molecule is assembled into a one-dimensional Z-shaped supramolecular chain along the b-axis through the C-H ... O hydrogen bond between the methyl group and the carbonyl group of the adjacent molecule.