3-Carb-oxy-phenyl-boronic acid-theophylline (1/1)

Abstract

The title two-component mol-ecular crystal [systematic name: 3-(dihy-droxy-boran-yl)benzoic acid-1,3-dimethyl-7H-purine-2,6-dione (1/1)], C(7)H(7)BO(4)·C(7)H(8)N(4)O(2), comprises theophylline and 3-carb-oxy-phenyl-boronic acid mol-ecules in a 1:1 molar ratio. In the crystal, mol-ecules are self-assembled by O-H⋯O and N-H⋯N hydrogen bonds, generating layers parallel to (-209). The layers are stacked through π-π [centroid-centroid distance = 3.546 (2) Å] and C-H⋯π inter-actions.

Fig. 1.

Molecular structure of the title compound, with atom-numbering scheme and 50% probability displacement ellipsoids.

Fig. 2.

Crystal packing of the title compound. Hydrogen bonds are shown by dashed lines. Symmetry codes are used: (i) 1 - x, 1 - y, 1 - z; (ii)x, 1 + y, z; (iii) x - 1, y, z; (iv)x, y - 1, z.

Fig. 3.

Projection of the structure showing the interactions (π–π and CH3···π) within the layers, denoted by dotted lines. Symmetry codes are: (i) 2 - x, 2 - y, 1 - z; (ii) x, 3/2 - y, 1/2 + z.