Journal of Chemical Crystallography

, Volume 25, Issue 8, pp 459-462

First online:

Crystal and molecular structure of potassium 2-amino-6-sulfinato-purine monohydrate

  • Ernst HornAffiliated withDepartment of Chemistry, The University of Adelaide
  • , Edward R. T. TiekinkAffiliated withDepartment of Chemistry, The University of Adelaide

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The crystal and molecular structure of the title compound, K[C5H4N5O2S]H2O, has been determined at room temperature. The structure determination reveals that the negative charge on the anion is localised on the sulfinate group which results in significant rearrangement of π-electron density within the purine ring. The K+ cation exists in a N3O4 donor set which defines a distorted trigonal prismatic geometry. Crystals of K[C5H4N5O2S]H2O are triclinic with space group\(P\bar 1\) and unit cell dimensionsa=8.248(2),b=8.710(2),c=6.988(6) Å, α=99.87(4), β=102.84(5), and γ=78.35(2)°,Z=2.

Key Words

X-ray diffraction studies 6-thioguanine potassium salt