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有机化学 ›› 2003, Vol. 23 ›› Issue (5): 483-487. 上一篇    下一篇

研究论文

N，N’-双间甲苯基-3，6-二甲基-1，4-二氢-s-四嗪-1，4-二甲酰胺的合成和晶体结构

孙雅泉;胡惟孝;袁庆   

  1. 浙江工业大学药学院
  • 发布日期:2003-05-25

Synthesis and Crystal Structure of N,N~'-Bis-m-tolyl-3,6-dimethy1-1, 4-dihydro-s-tetrazine-1,4-dicarbonamide

Sun Yaquan;Hu Weixiao;Yuan Qing   

  1. Institute of Pharmaceutical Engineering,Zhejiang University of Technology
  • Published:2003-05-25

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间甲苯基异氰酸酯与3，6-二甲基-1，6-二氢-s-四嗪反应生成标题化合物 (C20H22N6O2，Mt＝378．44)．经X射线单晶结构分析表明，此晶体属正交晶系， P212121空间群，晶胞参数分别为：α=1．1602(2)nm，b=1．5921(3)nm，c=1． 3918(3)nm，V＝1．9874(10)nm^3，Z=4，Dc＝1．265g／cm^3，μ(MoKα)＝0． 086mm^-1,F(000)=800,R和ωB分别是0.0619和0．1495．结果表明该化合物的两个 酰胺基接在s-四嗪环的1，4-位，而四嗪环呈船式构象，不具有同芳香性，分子中 存在氢键．

关键词: 异氰酸酯 P, 四嗪 P, 甲酰胺 P, 晶体结构, 氢键, X射线衍射分析

The title compiund,N,N~'-bis-m-tolyl-3,6-dimethyl-1,4-dihydro-s- tetrazine-1,4-dicarbonamide(C_20H_22,N_6O_2,M_r=378.44)has been prepared and structurally characterized,The crystal belongs to the orthorhombic system,space group P2_12_12_1with parameters:a=1.1602(2) nm,b+1.5921(3)nm,c+1.3918(3)nm,V=1.9874(10)nm~3,z=4,D_c=1.265g/cm~3μ (MoKa)=.0.086mm~(-1)F(000)=800,R and wR are 0.0619 and 0.1495, respectively,for 2611 observed unique reflections, The molecular structure shows that two amide groups locate at 1 and 4 positions, and that the tetrazine ring takes a boat conformation and does not possess homoaromaticity

Key words: ISOCYANATE P;TETRAZINE P;FORMAMIDE P;CRYSTAL STRUCTURE;HYDROGEN BONDS, XRD

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