The gadolinium(III) chelate of 1-oxa-4,7,10-triazacyclododecane-4,7,10-triacetic acid. Formation of polymeric chains in the solid state and relaxivity properties
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Marie-Rose Spirlet, Jean Rebizant, Xiangyun Wang, Tianzhu Jin, Dominique Gilsoul, Vinciane Comblin, Frédérique Maton, Robert N. Muller and Jean F. Desreux
Abstract
The crystal structure of the gadolinium(III) chelate of the macrocyclic ligand odotra (1-oxa-4,7,10-triazacyclododecane-4,7,10-triacetate) was determined by X-ray single-crystal analysis: [Gd(odotra)(H2O)5] crystallizes in the orthorhombic space group Pbca, with a = 12.84(8), b = 21.53(4), c = 15.30(7) Å and Z = 8. The metal ion is at the centre of a square antiprism capped with one water molecule. The chelate units are linked by bridging carboxylic groups and form linear polymeric chains. The macrocycle adopts its preferred square [3333] conformation. Nuclear magnetic resonance dispersion studies indicate that [Gd(odotra)] and its analogue [Gd(dotra)] (dotra = 1,4,7,10-tetraazacyclododecane-4,7,10-triacetate) exhibit the same relaxivity behaviour but are not as effective magnetic resonance imaging contrast agents as expected presumably because of their low symmetry.
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