R. Taylor, E. Tiekink
1994
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0
Influential Citations
17
Citations
Journal
Zeitschrift Fur Kristallographie
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 P1 with unit cell dimensions a = 11.972(4), b = 12.114(1), c = 9.607(2) A, α = 95.52(1), β = 94.80(3), γ = 89.34(2)°, Z = 6 and D x = 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) A, respectively indicate substantial delocalization of π-electron density over this moiety