ANALYSIS OF THE CRYSTAL STRUCTURE AND ENERGY FRAMEWORKS OF 5-ACETIL-1,3-DIMETHYL BARBITURIC ACID
Author:
KINCAL Sultan1, TOPKAYA Cansu2, GÜP Ramazan2, HÖKELEK Tuncer3
Affiliation:
1. MUĞLA SITKI KOÇMAN ÜNİVERSİTESİ 2. MUĞLA SITKI KOÇMAN ÜNİVERSİTESİ, FEN FAKÜLTESİ 3. HACETTEPE ÜNİVERSİTESİ, FEN FAKÜLTESİ
Abstract
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.
Publisher
Mugla Journal of Science and Technology
Subject
Industrial and Manufacturing Engineering,Surfaces, Coatings and Films
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