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

O. Estévez-Hernández, J. Rodríguez-Hernández, H. Yee-Madeira, J. Duque

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

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 a = 12.691(1), b = 6.026(2), c = 11.861(1) Å, β= 117.95(2) and V = 801.5(3) Å3. 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.

Original languageEnglish
Pages (from-to)64-68
Number of pages5
JournalRevista Mexicana de Fisica
Volume61
Issue number1
StatePublished - 2015

Keywords

  • Crystal structure
  • FTIR
  • Furoylthioureas
  • Simulated annealing
  • X-ray powder diffraction

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