Abstract
In the title mol-ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra-hydro-1H-purin-9-ium aqua-tri-chlorido-zincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 (3) Å. In the complex anion, the ZnII cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra-hedral geometry. In the crystal, inversion dimers between pairs of cations linked by pairwise N-H⋯O hydrogen bonds generate R 2 2(10) rings. The anions are linked into dimers by pairs of O-H⋯Cl hydrogen bonds and the respective dimers are linked by O-H⋯O and N-H⋯Cl hydrogen bonds. Together, these generate a three-dimensional supra-molecular network. Hirshfeld surfaces were generated to gain further insight into the packing.
Highlights
Theophylline, C7H8N4O2, is an alkaloid derivative of xanthine, containing a fused pyrimidine-imidazole ring system with conjugated double bonds
The cations are linked into inversion dimers by pairs of N1—H1Á Á ÁO2 hydrogen bonds, which generate R22(10) rings
The anions are linked to the cations via O3—H3BÁ Á ÁO1 hydrogen bonds from the water molecule to a carbonyl group of the pyrimidine ring
Summary
Theophylline, C7H8N4O2, is an alkaloid derivative of xanthine, containing a fused pyrimidine-imidazole ring system with conjugated double bonds. It has many biological and pharmacological properties (see, for example, Rao et al, 2005; Piosik et al, 2005). Various studies have shown that theophylline can be used as a medicine for the treatment of asthmatic bronchitis and chronic obstructive bronchitis (under several brand names), and as anticancer drugs (Nafisi et al 2003; Rao et al 2005; Piosik et al 2005). Theophylline complexes with transition metals can be used in anticancer drugs (David et al, 1999). As part of our studies in this area, we reacted theophylline with ZnCl2 under acid conditions to give the molecular salt (C7H9N4O2)Á[ZnCl3(H2O)] and its crystal structure is described
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