Keywords
crystal structure
4
6-diamino pyrimidine
hydrogen bond
molecular dynamics
How to Cite
Abstract
N-benzyl-2-(4,6-diaminopyrimidin-2-ylthio)-acetamide, was synthesized by the reaction of 4,6-diamino-pyrimidine-2-thiol with 2-chloro-N-benzyl acetamide in the presence of potassium hydroxide under reflux conditions and crystallized. X-ray diffraction intensity data were collected at room temperature (293k) on a Bruker axs SMART APEXII single crystal X-ray diffractometer equipped with graphite monochromatic Mo K? (?=0.71073 radiation and CCD detector. The compound crystallizes in the monoclinic P21/n space group with four molecules in the unit cell (a=8.5657(5) b=9.3203(5) c=18.2134(10) ?=90, ?=91.540(4) , ?=90 and Z=4). The three dimensional molecular structure of this compound was determined by X-ray crystallography using SHELXS97 and later refined by SHELXL97 to a final R-value 4.3%. In the crystal, the molecular structure is stabilized by intramolecular NH...S, CH...N and CH...O hydrogen bonds and the packing is stabilized by intermolecular NH...N and NHO hydrogen bonds.References
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