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

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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.

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Correspondence to Edward R. T. Tiekink.

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Horn, E., Tiekink, E.R.T. Crystal and molecular structure of potassium 2-amino-6-sulfinato-purine monohydrate. J Chem Crystallogr 25, 459–462 (1995). https://doi.org/10.1007/BF01665701

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Key Words

  • X-ray diffraction studies
  • 6-thioguanine
  • potassium salt