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: | , , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Mexicana de Física
2015
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2015000100007 |
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| Summary: | 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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