论文部分内容阅读
5-(α-异丙基)-2,2-二甲基-1,3-二氧杂环己烷-4,6-二酮C_9H_(14)O_4,M_r=186.21,正交晶系,空间群为P2_12_12_1,晶胞参数为:a=5.228(1),b=11.079(4),c=16.955A。V=892.1(5)A~3,D_c=1.286g·cm~(-3),Z=4,μ(MoK_a)=0.92cm~(-1)。用直接法解出结构,经最小二乘法修正,最后的偏离因子R=0.062。结构测定表明,分子内六元环具有扭曲船式结构。对5-(α-苯乙基)-2,2-二甲基-1,3-二氧杂环己烷-4,6-二酮的CNDO/2计算表明,最稳定构型是扭曲船式结构,与X射线晶体分析结果相一致。
5- (α-isopropyl) -2,2-dimethyl-1,3-dioxane-4,6-dione C 9 H 14 O 4, M r = 186.21, The space group is P2_12_12_1. The unit cell parameters are: a = 5.228 (1), b = 11.079 (4), c = 16.955A. V = 892.1 (5) A~3, D_c = 1.286g · cm -3, Z = 4, μ (MoK_a) = 0.92cm -1. The structure was solved by the direct method and corrected by the least squares method. The final deviation factor was R = 0.062. The structure determination shows that the intramolecular six-membered ring has a twisted ship structure. CNDO / 2 calculations of 5- (α-phenylethyl) -2,2-dimethyl-1,3-dioxane-4,6-dione showed that the most stable configuration was a twisted ship Structure, consistent with the results of X-ray crystallography.