Investigación

 

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

 

O. Estévez-Hernández^a *, J. Rodríguez-Hernández^b, H. Yee-Madeira^c and J. Duque^a

 

^a Instituto de Ciencia y Tecnología de Materiales, Universidad de La Habana, Cuba, e-mail: oestevezh@yahoo.com.

^b Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, DF, México.

^c Escuela Superior de Física y Matemática, Instituto Politécnico Nacional, México.

 

Received 24 October 2014;
accepted 6 January 2015

 

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 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.

 

PACS: 61.05.cp; 32.10.-f; 33.15.-e

 

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Acknowledgments

The authors thank financial support of CONACyT project IO110/127/08 by Mexico-Cuba cooperation project CONACyT-CITMA JO10.600. JD acknowledge the financial support from Consejo Nacional de Ciencia y Tecnología (CONACyT), México. "Programa de Estancias Posdoctorales y Sabáticas al Extranjero para la Consolidación de Grupos de Investigación", N° de Propuesta: 203824.

 

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