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


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.


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

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REVISTA MEXICANA DE FÍSICA, year 67, issue 3, May-June 2021. Bimonthly Journal published by Sociedad Mexicana de Física, A. C. Departamento de Física, 2º Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Apartado Postal 70-348. Tel. (+52)55-5622-4946, https://rmf.smf.mx/ojs/rmf, e-mail: rmf@ciencias.unam.mx. Chief Editor: José Alejandro Ayala Mercado. INDAUTOR Certificate of Reserve: 04-2019-080216404400-203, ISSN: 2683-2224 (on line), 0035-001X (print), both granted by Instituto Nacional del Derecho de Autor. Responsible for the last update of this issue, Technical Staff of Sociedad Mexicana de Física, A. C., Fís. Efraín Garrido Román, 2º. Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Date of last modification, May 1st., 2021.

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