| Popis: |
Molecules of the title compound, C8H11NOS, are flat and almost C s-symmetric. Bond lengths and angles resemble calculated values at the B3LYP/6-311+G(2 d,p) level of theory. The solid is characterized by van der Waals bonding and π stacking (stacking distance = 3.352 Å) of the basic motif of the structure: planar centrosymmetric dimers that are bonded by pairs of symmetry-equivalent N—H...S bonds. The dimer structure is rationalized by the nature of the hydrogen-bond acceptor orbital, the S(3p) orbital located in the molecular plane. The double-donor–double-acceptor situation in the dimer results in an unusual C=S...H angle of about 127° which is large compared with isolated C=S...H bonds (circa 100°), but small compared with the almost linear acceptor geometry in related oxo compounds. |
