Conformation of the sesquiterpenoid zerumbone: X-ray crystallographic analysis of zerumbone 2,4-dinitrophenylhydrazone
Conformation of the sesquiterpenoid zerumbone: X-ray crystallographic analysis of zerumbone 2,4-dinitrophenylhydrazone
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倍半萜类姜酮的构象：姜酮 2,4-二硝基苯腙的 X 射线晶体分析
DOI：
10.1039/p29820000245
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发表时间：
1982
期刊：
影响因子：
--
通讯作者：
D. White
中科院分区：
文献类型：
--
作者：
M. A. Russell;G. Sim;D. White
标题化合物C_（15）H_（22）O的分子几何结构用X射线衍射法测定。2，6，9，9-四甲基环十一烷-2，6，10-三烯酮环中的双键具有反式立体化学。大环的构象不同于蛇麻烯C15 H24的几种衍生物，与环十一烷的低能构象之一有关。力场钻机的计算表明，这种zerumbone构象是较低的能量比替代humulene样构象。晶体学数据：a= 12.619（2），B= 7.290（3），c= 23.422（3）A，β= 98.06（1）°Z= 4，空间群P21/c。用Cu-Kα辐射和原子参数的最小二乘调整进行了衍射强度测量，在3222 ℃下收敛于R0.046| Fo|价值观
The molecular geometry of the title compound, C15H22O, has been determined by X-ray diffraction. The double bonds in the 2,6,9,9-tetra methylcycloundea-2,6,10-trienone ring have trans-stereochemistry. The conformation of the macrocycle differs from that found in several derivatives of humulene, C15H24 and is related to one of the low-energy comformations of cycloundecane. Force-field rig calculations indicate that this zerumbone conformation is of lower energy than the alternative humulene-like conformation. Crystallographic data are a= 12.619(2), b= 7.290(3), c= 23.422(3)A, β= 98.06(1)°Z= 4, space group P21/c. Diffractometer intensity measurements were made with Cu-Kα radiation and least-squares adjustment of the atomic parameters converged at R 0.046 for 3 222 |Fo| values.