Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1407917 | Journal of Molecular Structure | 2007 | 5 Pages |
Abstract
The structure of 1,3,6,8-tetraazatricyclo[4.3.1.13,8]undecane (TATU) (2), recently deduced from NMR measurements, is confirmed by single crystal X-ray diffraction of its adduct with hydroquinone. The crystals are orthorhombic, space group Pnma, with a = 7.585(1) Ã
, b = 16.065(3) Ã
, c = 10.837(2) Ã
, VÂ =Â 1320.5(4)Â Ã
3, Z = 4, F(0 0 0) = 568, R1 = 3.93%, wR2 = 8.09%. One hydroquinone molecule is linked to one TATU molecule through O-Hâ¯N hydrogen bonding, and the crystal structure, similar to other hydroquinone:adamanzanes adducts, is based on a packing determined mainly by hydrogen bonds. Additionally, significant differences in binding affinities between the two types of nitrogen atoms of TATU were estimated.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Augusto Rivera, Diego González-Salas, Jaime RÃos-Motta, Angelina Hernández-Barragán, Pedro Joseph-Nathan,