1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing

Abstract

1-Furoyl-3,3-diphenylthiourea (FDFT) was synthesized, and characterized by FTIR, {}$^{1}$H and {}$^{13}$C NMR and ab initio X-ray powder structure analysis. FDFT crystallizes in the monoclinic space group P2$_1$ with $a = 12.691$(1), $b = 6.026$(2), $c = 11.861$(1) \AA, $\beta = 117.95$(2) and $V= 801.5$(3) \AA$^{3}$. The crystal structure has been determined from laboratory X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. The thiourea group makes a dihedral angle of 73.8(6)$^{\circ}$ with the furoyl group. In the crystal structure, molecules are linked by van der Waals interactions, forming one-dimensional chains along the a axis.