Synthesis, crystal structure, vibrational properties and DFT studies of
1-(4-((6-bromopyrido [2, 3-d]pyrimidin-4-yl)oxy)phenyl)-3-(2,4-
difluorophenyl)urea
Abstract
In this present work, the title compound
1-(4-((6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy)
phenyl)-3-(2,4-difluorophenyl)urea (1) was synthesized and the structure
was characterized by spectroscopy (FT-IR, 1H NMR, 13C NMR and MS). The
single crystal of the title compound was confirmed by X-ray diffraction,
and the optimized molecular crystal structure was determined based on
DFT calculations using B3LYP/6-311G (2d, p) basis set, which was
compared with the X-ray diffraction. The results of the conformation
analysis indicated that the molecular structure optimized by DFT was
consistent with the crystal structure determined by X-ray single crystal
diffraction.