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The crystal structure of the title compound, prepared from p-(2-dimethylaminoethyl)phenol (hordenine) and o-phosphoric acid, was determined from single-crystal X-ray diffractometer data. The crystals were monoclinic, space group  P 2 1 / n , the lattice constants  a  = 18.530(2),  b  = 8.077(2),  c  = 23.881(2) Å,  β  = 95.21(1)°,  Z  = 4,  D c   = 1.323,  D m   = 1.33 Mg · m −3 ,  F (000) = 1520,  μ (Mo Kα ) = 0.192 mm −1 . The structure was solved by direct methods and refined by least-squares calculations to a final  R  = 0.045 for 3659 uniquely observed reflections with  I  ⩾ 2 σ ( I ). All the three independent hordenine molecules in the asymmetric unit of the phosphate complex exhibited  trans  conformation with maximally extended ethylamine side chains almost perpendicular to the phenyl rings. The geometry of the oxyanionic HPO 4  −2  and H 2 PO 4  −  groups are slightly distorted tetrahedra, with their P-atoms at the centre of the tetrahedron and the four oxygen atoms situated at the corners. The crystal structure is stabilized by a three-dimensional intricate network of hydrogen bonds with p-hydroxyl and tertiary-amino groups of the hordenine cations strongly bonded to oxygen atoms of the HPO 4  −2  and H 2 PO 4  −  anions. These results are likely to provide some informations about the phosphate-binding properties of adrenergic phenylethylamines.

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Crystal and molecular structure of hordenine monohydrogenphosphate dihydrogenphosphate monohydrate, 3 C 10 H 16 ON +  · HPO 4  −2  · H 2 PO 4  −  · H 2 O