Four salt phases of theophylline

Buist, Amanda and Kennedy, Alan and Manzie, Craig (2014) Four salt phases of theophylline. Acta Crystallographica Section C: Crystal Structure Communications, 70 (2). pp. 220-224. ISSN 0108-2701

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Abstract

The structures of two anhydrous salt phases of theophylline, namely 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium tetra­fluoro­borate, C7H9N4O2+·BF4-, and 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium chloride, C7H9N4O2+·Cl-, are reported together with the structures of two monohydrate salt forms, namely 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium chloride monohydrate, C7H9N4O2+·Cl-·H2O, and 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium bromide monohydrate, C7H9N4O2+·Br-·H2O. The monohydrate structures are mutually isostructural, with the cations and anions lying on crystallographic mirror planes (Z' = 1\over 2). The main inter­molecular inter­action motif is a hydrogen-bonding network in the same mirror plane. The tetra­fluoro­borate structure is based on planar hydrogen-bonded theopylline cation dimers; the anions inter­act with the dimers in a pendant fashion. The anhydrous chloride structure has Z' = 2 and in contrast to the other species it does not form planar hydrogen-bonded constructs, instead one-dimensional chains of cations and anions propagate parallel to the crystallographic c direction. An earlier report claiming to describe an anhydrous structure of theophylline hydro­chloride is re-examined in light of these results. It is concluded that the earlier structure has been reported in the wrong space group and that it has been chemically misidentified.