Abstract
Orellanine hydrate crystallizes in the monoclinic space groupC2/c with unit cell parametersa=11.516(1) Å,b=8.573(1) Å,c=11.167(2) Å,β=110.92(1)°. The finalR andR w equal 0.041 and 0.046, respectively. The water molecule in the hydrate binds bothN-oxide oxygens of the orellanine molecule by hydrogen bonds, thus fixing the conformation. The hydrate so formed occupies a special position on a twofold axis which passes through the midpoint of the C2-C2′ bond distance and the OW atom. Both of the hydroxy-groups participate also in intermolecular hydrogen bonds. As a consequence of the rigid hydrogen bonded network, the dihedral angle between these two pyridil rings of the orellanine molecule is equal to 90.20(5)°.
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Kubicki, M., Borowiak, T. & Antkowiak, W.Z. Crystal structure of orellanine hydrate. Journal of Crystallographic and Spectroscopic Research 21, 401–405 (1991). https://doi.org/10.1007/BF01160652
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DOI: https://doi.org/10.1007/BF01160652