The diketo form of (+)-(1R, 4R)-3-benzoylcamphor

被引:1
|
作者
Seo, Jang Woo [1 ]
Niemeyer, Mark [1 ]
机构
[1] Univ Stuttgart, Inst Anorgan Chem, D-70569 Stuttgart, Germany
关键词
D O I
10.1107/S1600536806039808
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
Molecules of the title compound, (+)-(1R,4R)-3-benzoyl-1,7,7-trimethylbicyclo[ 2.2.1] heptan-2-one, C17H20O2, crystallize in the diketo form. One of the carbonyl groups is involved in a weak intramolecular C-H center dot center dot center dot O interaction [C center dot center dot center dot O = 2.778 (3) angstrom]. 3-Benzoylcamphor is a rare example of a structurally characterized beta-diketone that crystallizes both in the diketo and the enol forms. According to density functional theory (DFT) calculations, the diketo tautomer is destabilized by 17.4 kJ mol(-1) over the previously reported [Niemeyer & Gan (2005). Acta Cryst. E61, o2363-o2365] enol form.
引用
收藏
页码:O4850 / O4852
页数:3
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