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标题化合物C22H17Cl2NO3的晶体由α-乙氧羰基-2,4-二氯肉桂腈、β-萘酚在TEBA存在下合成并经DMF与水的混合溶剂重结晶而得.其结构通过元素分析、IR和1HNMR进行了表征,用X射线单晶衍射法测定了该化合物的晶体结构.结果表明,晶体属于单斜晶系,P21/n空间群。a=1.450 5(2)nm,b=0.903 7(1)nm,c=1.491 3(2)nm,α=90°,β=101.21(1)°,γ=90°,Mr=414.27,V=1.917 5(4)nm3,Dc=1.435 g·cm-3,Z=4,μ(MoKα)=0.362 mm-1,F(000)=856.晶体结构用直接法解出,经全矩阵最小二乘法修正,最终偏离因子R=0.044 44,Rw=0.117 7.化合物分子中,原子C(1),C(2),C(3),C(4),C(5)和O(1)形成一个六元环,该六元环中C(1)-C(2)键长为0.134 6(3)nm,表明为双键.此六元环为船式构象.
The title compound C22H17Cl2NO3 was synthesized from α-ethoxycarbonyl-2,4-dichlorocinnazonitrile and β-naphthol in the presence of TEBA and recrystallized from a mixed solvent of DMF and water.The structure was characterized by elemental analysis, IR And 1HNMR, and the crystal structure of the compound was characterized by X-ray single crystal diffraction.The results show that the crystal belongs to the monoclinic space group P21 / n. b = 0.903 7 (1) nm, c = 1.491 3 (2) nm, α = 90 °, β = 101.21 (1) °, γ = 90 °, Mr = 414.27, V = 1.917 5 (4) nm3, Dc = 1.435 g · cm-3, Z = 4, μ (MoKα) = 0.362 mm-1 and F (000) = 856. The crystal structure is solved by the direct method, (2), C (2), C (3), C (4), C (5), and O (1) in the compound molecule. ) Forms a six-membered ring with a C (1) -C (2) bond length of 0.134 6 (3) nm, indicating a double bond.