Microwave radiation and mechanochemistry in the formation of purine alkaloids cocrystals using pyromellitic acid as a coformer

This dataset presents structural data for multicomponent systems containing theobromine (TBR) and (TPH). Benzene-1,2,4,5-tetracarboxylic acid (PMLA, pyromellitic acid) was used to prepare these systems. Greenchemical methods, such as milling and microwave irradiation, were used to obtain new phases. Screening experiments based on TBR solutions led to the identification of a new TBR·PMLA 2:1 cocrystal. In the case of TPH, four new multicomponent forms were discovered using various cocrystallization techniques, including two polymorphic TPH·PMLA 2:1 cocrystals (Forms I and II) and two cocrystal solvates: TPH·PMLA·MeOH 2:1:2 and TPH·PMLA·H2O 1:1:2. CIF files, the standard file format for crystallographic data, contain structural data that can be used for further analysis, e.g., theoretical calculations. The files are provided with deposit numbers: 2427610 (TBR PMLA 2:1), 2427611 (TPH PMLA 2:1 polymorph I), 2427612 (TPH PMLA 2:1 polymorph II), 2427613 (TPH PMLA H2O 1:1:2), 2427614 (TPH PMLA MeOH 2:1:2).