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Paper | Regular issue | Vol 57, No. 11, 2002, pp.2011-2019
Published online, 1st January, 1970
DOI: 10.3987/COM-02-9556
Crystal and Molecular Structures of Racemic and Chiral 4-Phenyl-1,3-thiazolidine-2-thione

Ko-Ki Kunimoto,* Soh-ichi Kitoh, Masaki Ichitani, Norio Funaki, Akio Kuwae, and Kazuhiko Hanai

*Department of Chemistry and Chemical Engineering, Faculty of Technology, Kanazawa University, Kakumamachi, Kanazawa 920-1192, Japan


The crystal and molecular structures of (rac)- and (S)-4-phenyl-1,3-thiazolidine-2-thiones (4-PTT) have been studied by X-Ray diffraction and ab initio MO calculations at the level of HF/6-31G*. In racemic crystals, the thioamide groups of the enantiomeric (R)- and (S)-4-PTT pairs are hydrogen-bonded around a crystallographic center of symmetry to form a planar cyclic dimer. On the other hand, in (S)-4-PTT crystals, a cyclic dimer through the hydrogen bonding is formed between the two independent molecules (molecules A and B) in the asymmetric unit and its geometry is distorted.