摘要
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。
The title compound, C_9H_(14)O_4, M_r=186.21, belongs to orthorhombic system, space
group P2_12_12_1, a=5.228(1), b=11.079(4), c=16.955(6)A, V=892.1(5)A^3, Z=4, D_c=
1.286g·cm^(-3), μ(MoK_α)=0.92cm^(-1). The structure was solved by direct methods and
refined by full-matrix least squares to a conventional R factor of 0.062. The 1, 3-
dioxan-4, 6-dione ring shows a twist-boat conformation. CNDO/2 study of 5-(α-
phenylethyl)-2, 2-dimethyl-1, 3-dioxan-4, 6-dione showed that the most stable
conformation is ihe twist-boat form, in agreement with the results established by X-
ray crystallographic analysis.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1989年第3期216-220,共5页
Acta Chimica Sinica
