Crystal and molecular structure of O-ethyl-N-phenylthiocarbamate

Abstract

Abstract The crystal structure of the title compound O-ethyl-N-phenylthiocarbamate, [EtOC(=S)N(H)Ph], has been determined at room temperature. The colorless crystals are triclinic, space group P[unk] with unit cell dimensions a = 11.972(4), b = 12.114(1), c = 9.607(2) Å, α = 95.52(1), β = 94,80(3), γ = 89.34(2)°, Z = 6 and Dx = 1.307 Mg m−3. The structure was solved by direct-methods and refined by a full-matrix least-squares procedure to final R = 0.054 using 3499 reflections. There are three molecules in the crystallographic asymmetric unit which differ by minor variations in the orientations of the terminal ethyl and phenyl groups. The –OC(=S)N(H) chromophore is essentially planar in each molecule and the average C=S, C–O and C–N bond distances of 1.650(3), 1.302(4) and 1.323(4) Å, respectively indicate substantial delocalization of π-electron density over this moiety.