C8H9N2O4 was prepared via acetylation of 1,3-dimethyl barbituric acid. The atomic and crystalline structures were determined using single crystal analysis (X-ray). It is a member of the monoclinic system P 21/c group of space with a = 8.6056 (3) Å, b = 9.1602 (3) Å, c = 11.9601 (4) Å, β = 109.410 (3)°, Z = 4 and V = 889.22 (5) Å3.
π–π interactions between circles of nearby molecules with intercentroid distances of 3.4300 (11) aid in the stability of the structure by keeping the crystals in place. The Hirshfeld surface (HS) analysis of the crystal structure reveals that the H... O/O... H (45.9%) and H... H (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.
Mugla Sıtkı Koçman University-Research Projects Coordination Office
21/125/05/1
This study work was supported by Muğla Sıtkı Koçman University Research Projects Coordination Office (grant number: 21/125/05/1). Thank You.
21/125/05/1
Primary Language | English |
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Journal Section | Journals |
Authors | |
Project Number | 21/125/05/1 |
Early Pub Date | November 2, 2022 |
Publication Date | December 30, 2022 |
Published in Issue | Year 2022 Volume: 8 Issue: 2 |
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