Michta Anna, Nowak Maria, Kusz Joachim
Institute of Chemistry, University of Silesia, 14 Bankowa Street, 40-006 Katowice, Poland.
Acta Crystallogr C. 2009 Feb;65(Pt 2):o66-9. doi: 10.1107/S010827010900047X. Epub 2009 Jan 14.
The title compound, C(9)H(7)NO, has two symmetry-independent molecules in the asymmetric unit, which have different conformations of the hydroxy group with respect to the quinoline ring. One of the molecules adopts a cis conformation, while the other shows a trans conformation. Each type of independent molecule links into a separate infinite O-H...N hydrogen-bonded chain with the graph-set notation C(7). These chains are perpendicular in the unit cell, one extended in the a-axis direction and the other in the b-axis direction. There is also a weak C-H...O hydrogen bond with graph-set notation D(2), which runs in the c-axis direction and joins the two separate O-H...N chains. The significance of this study lies in the comparison drawn between the experimental and calculated data of the crystal structure of the title compound and the data of several other derivatives possessing the hydroxy group or the quinoline ring. The correlation between the IR spectrum of this compound and the hydrogen-bond energy is also discussed.
标题化合物C(9)H(7)NO在不对称单元中有两个对称独立的分子,它们的羟基相对于喹啉环具有不同的构象。其中一个分子采取顺式构象,而另一个呈现反式构象。每种独立分子通过图式C(7)连接成单独的无限O-H...N氢键链。这些链在晶胞中相互垂直,一条沿a轴方向延伸,另一条沿b轴方向延伸。还有一个图式为D(2)的弱C-H...O氢键,它沿c轴方向延伸并连接两条独立的O-H...N链。本研究的意义在于对标题化合物晶体结构的实验数据和计算数据与其他几种含有羟基或喹啉环的衍生物的数据进行比较。还讨论了该化合物的红外光谱与氢键能之间的相关性。