Abstract

ESTEVEZ-HERNANDEZ, O.; RODRIGUEZ-HERNANDEZ, J.; YEE-MADEIRA, H.  and  DUQUE, J.. 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing. Rev. mex. fis. [online]. 2015, vol.61, n.1, pp.64-68. ISSN 0035-001X.

1-Furoyl-3,3-diphenylthiourea (FDFT) was synthesized, and characterized by FTIR, ¹H and ¹³C NMR and ab initio X-ray powder structure analysis. FDFT crystallizes in the monoclinic space group P2₁ with α 12.691(1), b = 6.026(2), c = 11.861(1) Å, β = 117.95(2) and V = 801.5(3) ų. 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)° with the furoyl group. In the crystal structure, molecules are linked by van der Waals interactions, forming one-dimensional chains along the a axis.

Keywords : Furoylthioureas; X-ray powder diffraction; crystal structure; simulated annealing; FTIR.

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