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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—HN hydrogen bonds, generating layers parallel to (-209). The layers are stacked through π–π [centroid–centroid distance = 3.546 (2) Å] and C—Hπ interactions.
O and N—HN hydrogen bonds, generating layers parallel to (-209). The layers are stacked through π–π [centroid–centroid distance = 3.546 (2) Å] and C—Hπ interactions.
