Date Published: August 01, 2012
Publisher: International Union of Crystallography
Author(s): Ventsi Dyulgerov, Rositsa P. Nikolova, Louiza T. Dimova, Boris L. Shivachev.
The title two-component molecular crystal [systematic name: 3-(dihydroxyboranyl)benzoic acid–1,3-dimethyl-7H-purine-2,6-dione (1/1)], C7H7BO4·C7H8N4O2, comprises theophylline and 3-carboxyphenylboronic acid molecules in a 1:1 molar ratio. In the crystal, molecules 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 interactions.
For background to theophylline and boronic acids, see: Barnes (2003 ▶); Brittain (1999 ▶).