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Clear crystals of anhydrous theobromine (3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione, C7H8N4O2) were grown by vacuum sublimation and the X-ray structure determined. The melting point of anhydrous theobromine has been determined as 620 (1) K. Two molecules in the asymmetric unit form a pseudo- centrosymmetric dimer and pack to form a layered structure of two-dimensional hydrogen-bonded networks.
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Ford et al. (1998) studied this question.
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