Delgado Paula, Quiroga Jairo, Cobo Justo, Low John N, Glidewell Christopher
Grupo de Investigación de Compuestos Heterocíclicos, Departamento de Química, Universidad de Valle, AA 25360 Cali, Colombia.
Acta Crystallogr C. 2005 Aug;61(Pt 8):o477-82. doi: 10.1107/S0108270105021888. Epub 2005 Jul 23.
In each of the four title compounds, namely (Z)-5-benzylidene-2-thioxothiazolidin-4-one, C10H7NOS2, (I), which crystallizes with Z' = 2 in space group P2(1)/n, (Z)-5-(4-methylbenzylidene)-2-thioxothiazolidin-4-one, C11H9NOS2, (II), (Z)-2-thioxo-5-[4-(trifluoromethyl)benzylidene]thiazolidin-4-one, C11H6F3NOS2, (III), and (Z)-5-(4-methoxybenzylidene)-2-thioxothiazolidin-4-one, C11H9NO2S2, (IV), there is a very wide C-C-C angle (ca 130 degrees ) at the methine C atom linking the two rings. Pairs of N-H...O hydrogen bonds link the two independent molecules in (I) into a cyclic dimeric unit, and these units are further linked into complex sheets by three independent C-H...pi(arene) hydrogen bonds. The molecules of (II) are linked by paired N-H...O hydrogen bonds into centrosymmetric R(2)(2)(8) dimers; the molecules of (III) and (IV) are linked into chains of rings, which are constructed from a combination of N-H...S and C-H...O hydrogen bonds in (III), and from a combination of N-H...O and C-H...S hydrogen bonds in (IV).
在四种标题化合物中，即（Z）-5-亚苄基-2-硫代噻唑烷-4-酮（C₁₀H₇NOS₂，（I）），其在空间群P2(1)/n中以Z' = 2结晶，（Z）-5-（4-甲基亚苄基）-2-硫代噻唑烷-4-酮（C₁₁H₉NOS₂，（II）），（Z）-2-硫代-5-[4-（三氟甲基）亚苄基]噻唑烷-4-酮（C₁₁H₆F₃NOS₂，（III）），以及（Z）-5-（4-甲氧基亚苄基）-2-硫代噻唑烷-4-酮（C₁₁H₉NO₂S₂，（IV））中，连接两个环的次甲基C原子处存在非常宽的C-C-C角（约130度）。N-H...O氢键对将（I）中的两个独立分子连接成一个环状二聚体单元，并且这些单元通过三个独立的C-H...π（芳烃）氢键进一步连接成复杂的片层。（II）的分子通过成对的N-H...O氢键连接成中心对称的R(2)(2)(8)二聚体；（III）和（IV）的分子连接成环链，（III）中的环链由N-H...S和C-H...O氢键组合构成，（IV）中的环链由N-H...O和C-H...S氢键组合构成。
