Results obtained by XRD for caffeine and theobromine were compatible with standard cards of the X’Pert High Score Plus® program.

In the diffractogram of the theobromine crystal sample, peaks of greater intensity occurred in the regions 2θ = 13.4616 ° (d = 6.57 Å I% = 98.92) and 2θ = 27.0816 ° (d = 3, 28 Å I% = 67.23). The crystalline structure of caffeine was characterized as a monoclinic system, and the diffractogram of the caffeine crystals showed peaks with regions of greater intensity at 2θ = 11.7616 ° (d = 7.51 Å I% = 80.13) and 2θ = 11.9416 ° (d = 7.40 Å I% = 98.14). This study presents an analysis by XRD and molecular modeling methods of the alkaloid’s caffeine and theobromine. Theophylline, theobromine and caffeine, are purine-based alkaloids in which the main differentiation in the molecular structure is the presence of methyls, one, two and three, respectively in these substances. Federal University of Pará (UFPA) ĤInstituto de Tecnologia, Federal University of Pará (UFPA) ĥPrograma de Pós-Graduação em Engenharia de Alimentos, Federal University of Pará (UFPA). José de Arimateia Rodrigues do Rego 1*, Jorddy Neves Cruz 1, Marcondes Lima da Costa 2, Fabrine Silva Alves 3, Isaque Gemaque de Medeiros 1, Gleice Vasconcelos da Silva Pereira 5, Maria Janes de Oliveira Santos 3, Pabllo Henrique Costa dos Santos 2, Alessandra Santos Lopes 5, Davi do Socorro Barros Brasil 4.ġPrograma de Pós-Graduação em Química, Federal University of Pará (UFPA), de Geociências, Federal University of Pará (UFPA) ģPrograma de Pós-Graduação em Inovação Farmacêutica.

Caffeine molecule space group