Date Published: June 01, 2010
Publisher: International Union of Crystallography
Author(s): F. Nawaz Khan, P. Manivel, S. Mohana Roopan, Venkatesha R. Hathwar, Mehmet Akkurt.
The title compound, C13H14OS, crystallizes with two independent molecules in the asymmetric unit. The unit cell contains three voids of 197 Å3, but the residual electron density (highest peak = 0.24 e Å−3 and deepest hole = −0.18 e Å−3) in the difference Fourier map suggests no solvent molecule occupies this void. The crystal structure is stabilized by π–π interactions between the isocoumarin ring systems, with centroid–centroid distances of 3.6793 (14) and 3.6566 (15) Å.
For the crystal structure and synthesis of isocoumarin and its thioanalogues, see: Hathwar et al. (2007a ▶,b ▶, 2009 ▶); Manivel et al. (2008 ▶); Basvanag et al. (2009 ▶); Henerson & Hill (1982 ▶).