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

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

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 P2(1) 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.

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Main Authors: Estévez-Hernández,O., Rodríguez-Hernández,J., Yee-Madeira,H., Duque,J.
Format: Digital revista
Language:English
Published: Sociedad Mexicana de Física 2015
Online Access:http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2015000100007
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spelling oai:scielo:S0035-001X20150001000072015-04-301-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealingEstévez-Hernández,O.Rodríguez-Hernández,J.Yee-Madeira,H.Duque,J. Furoylthioureas X-ray powder diffraction crystal structure simulated annealing FTIR 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 P2(1) 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.info:eu-repo/semantics/openAccessSociedad Mexicana de FísicaRevista mexicana de física v.61 n.1 20152015-02-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2015000100007en
institution SCIELO
collection OJS
country México
countrycode MX
component Revista
access En linea
databasecode rev-scielo-mx
tag revista
region America del Norte
libraryname SciELO
language English
format Digital
author Estévez-Hernández,O.
Rodríguez-Hernández,J.
Yee-Madeira,H.
Duque,J.
spellingShingle Estévez-Hernández,O.
Rodríguez-Hernández,J.
Yee-Madeira,H.
Duque,J.
1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
author_facet Estévez-Hernández,O.
Rodríguez-Hernández,J.
Yee-Madeira,H.
Duque,J.
author_sort Estévez-Hernández,O.
title 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
title_short 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
title_full 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
title_fullStr 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
title_full_unstemmed 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
title_sort 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
description 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 P2(1) 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.
publisher Sociedad Mexicana de Física
publishDate 2015
url http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2015000100007
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AT rodriguezhernandezj 12furoyl33diphenylthioureaspectroscopiccharacterizationandstructuralstudyfromxraypowderdiffractionusingsimulatedannealing
AT yeemadeirah 12furoyl33diphenylthioureaspectroscopiccharacterizationandstructuralstudyfromxraypowderdiffractionusingsimulatedannealing
AT duquej 12furoyl33diphenylthioureaspectroscopiccharacterizationandstructuralstudyfromxraypowderdiffractionusingsimulatedannealing
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