1-苯基-2-氰基-3-氨基-3a,3b,6,7-四氢化苯并[4,5]茚的合成及晶体结构  

Synthesis and Crystal Structure of 1-Phenyl- 2-cyano-3-amino-3a,3b,6,7-tetrahydrobenzo[4,5]indene

作　　者：史达清[1] 王菊仙[1] 荣良策[1] 庄启亚[1] 胡宏纹[2] 

机构地区：[1]徐州师范大学化学系 [2]南京大学化学系,南京210093

出　　处：《Chinese Journal of Structural Chemistry》2004年第2期219-222,共4页结构化学（英文）

基　　金：江苏省青蓝工程(No. QL9801);江苏省教育厅自然科学基金(No. 00KJB15008)资助项目

摘　　要：标题化合物C20H18N2是由2—氰—3—苯基—3—(1—萘酮—2—基)丙腈在低价钛试剂作用下还原成环而得。结构通过单晶X—射线衍射分析确定，其晶体属于三斜晶系，空间群P-↑1，α=9．169(2)，b=9．520(2)，c=10．276(2)A，α=91．09(1)，β=107．95(1)，γ=111．05(2)°，V=787．8(3)，Mr=286．36A^3，Dc=1．207g／cm^3，Z=2，μ(MoKα)=0．071mm^-1，F(000)=304，R=0．0399，ωR=0．1008。单晶X—射线分析表明，五员环(C(7)—C(11))采用信封式构象，而六员环(C(10)～C(15))则采用半椅式构象，同时，分子间氢键作用形成二聚体。The title compound, 1-phenyl-2-cyano-3-amino-3a,3b,6,7-tetrahydrobenzo[4,5]indene (C20H18N2), has been synthesized by the reductive cyclization of 2-cyano-3-phenyl-3-(1-tetralon-2-yl)propionitrile induced by low-valent titanium reagent and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, space group P with a = 9.169(2), b = 9.520(2), c = 10.276(2) ? a = 91.09(1), b = 107.95(1), = 111.05(2), V = 787.8(3) 3, Mr = 286.36, Dc = 1.207 g/cm3, Z = 2, m(MoKa) = 0.071 mm-1, F(000) = 304, R = 0.0399 and wR = 0.1008. X-ray analysis revealed that the five-membered ring (C(7)~C(11)) adopts an envelope conformation, while the six-membered ring (C(10)~C(15)) has a half-chair conformation. Meanwhile, the intermolecular H-bond interaction results in the formation of dimer.

关 键 词：1—苯基—2—氰基—3—氨基—3a 3b 6 7—四氢化苯并[4 5]茚 合成 晶体结构 C20H18N2 低价钛试剂 

分 类 号：O625[理学—有机化学]