Abstract
Abstract The molecular structure of N-ethyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5- carboxamide (C14H16N3O2) has been investigated via single crystal X-ray diffraction. The compound crystallizes in the monoclinic, P21 space group with unit cell parameters a = 11.5273(8), b = 7.4347(5), c = 16.1243(11) A, and β = 104.941(7)° with two independent molecules in the asymmetric unit. The dihedral angles formed between mean plane of pyrimidine moiety with phenyl ring is 82.09° and 83.17° in respectively in two molecules indicates their conformations are slightly different. The interplay of intermolecular C H…O and N H…N, hydrogen bonds found to be effective in stabilizing the molecular structure. The PIXEL Coulomb London Pauli (CLP) module used to estimate energetics of interactions among molecules in crystal packing. Quantitative analysis of interactions also presented using Hirshfeld fingerprint plots. Further, reaction sites in the molecule are represented in molecular electrostatic potential maps (MEP) plot.
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