TY - JOUR
T1 - 1-(2-furoyl)-3,3-(diphenyl)thiourea
T2 - Spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
AU - Estévez-Hernández, O.
AU - Rodríguez-Hernández, J.
AU - Yee-Madeira, H.
AU - Duque, J.
PY - 2015
Y1 - 2015
N2 - 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.
AB - 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.
KW - Crystal structure
KW - FTIR
KW - Furoylthioureas
KW - Simulated annealing
KW - X-ray powder diffraction
UR - http://www.scopus.com/inward/record.url?scp=84921689323&partnerID=8YFLogxK
M3 - Artículo
SN - 0035-001X
VL - 61
SP - 64
EP - 68
JO - Revista Mexicana de Fisica
JF - Revista Mexicana de Fisica
IS - 1
ER -