ANALYSIS OF THE CRYSTAL STRUCTURE AND ENERGY FRAMEWORKS OF 5-ACETIL-1,3-DIMETHYL BARBITURIC ACID

Authors : Sultan KINCAL, Cansu TOPKAYA, Ramazan GÜP, Tuncer HÖKELEK

Pages : 31-37

Doi:10.22531/muglajsci.1099935

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Publication Date : 2022-12-30

Article Type : Research Paper

Abstract :C 8 H 9 N 2 O 4 was prepared via acetylation of 1,3-dimethyl barbituric acid. The atomic and crystalline structures were determined using single crystal analysis insert ignore into journalissuearticles values(X-ray);. It is a member of the monoclinic system P 2 1 /c group of space with a = 8.6056 insert ignore into journalissuearticles values(3); Å, b = 9.1602 insert ignore into journalissuearticles values(3); Å, c = 11.9601 insert ignore into journalissuearticles values(4); Å, β = 109.410 insert ignore into journalissuearticles values(3);°, Z = 4 and V = 889.22 insert ignore into journalissuearticles values(5); Å 3 . π–π interactions between circles of nearby molecules with intercentroid distances of 3.4300 insert ignore into journalissuearticles values(11); aid in the stability of the structure by keeping the crystals in place. The Hirshfeld surface insert ignore into journalissuearticles values(HS); analysis of the crystal structure reveals that the H... O/O... H insert ignore into journalissuearticles values(45.9%); and H... H insert ignore into journalissuearticles values(32.9%); interactions contribute the most to crystal packing. The most essential interactions in crystal packing are hydrogen bonding and van der Waals interactions. According to the dispersion, electrostatic and overall energy frameworks, the contribution of dispersion energy dominates the stability.
Keywords : Barbituric acid, pyrimidine, crystal structure, energy framework, interaction energy