Horishny Volodymyr, Lesyk Roman, Gzella Andrzej K
Department of Pharmaceutical, Organic and Bioorganic Chemistry, Danylo Halytsky Lviv National Medical University, Pekarska 69, Lviv, 79010, Ukraine.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 1;69(Pt 3):o391. doi: 10.1107/S1600536813004236. Epub 2013 Feb 16.
The structural analysis of the title compound, C14H14N2O4S, particularly the presence of an acetyl group at the exocyclic N atom and the C(H)-C(O2CMe)-N acet-oxy group in the thia-zole ring, may indicate that one of the starting materials, i.e. 2-(4-meth-oxy-anilino)-1,3-thia-zol-4(5H)-one, exists in the reaction mixture, at least partially, as a tautomer with an exocyclic amine N atom and an enol group. The acet-oxy and acetyl groups deviate from the thia-zole plane by 69.17 (6) and 7.25 (19)°, respectively. The thia-zole and benzene rings form a dihedral angle of 73.50 (4)°. In the crystal, centrosymmetrically related mol-ecules are connected into dimeric aggregates via C-H⋯O inter-actions.
标题化合物C₁₄H₁₄N₂O₄S的结构分析，特别是噻唑环中外环氮原子上乙酰基的存在以及C(H)-C(O₂CMe)-N乙酰氧基的存在，可能表明起始原料之一，即2-(4-甲氧基苯胺基)-1,3-噻唑-4(5H)-酮，在反应混合物中至少部分以具有外环胺氮原子和烯醇基团的互变异构体形式存在。乙酰氧基和乙酰基分别与噻唑平面偏离69.17 (6)°和7.25 (19)°。噻唑环和苯环形成73.50 (4)°的二面角。在晶体中，通过C-H⋯O相互作用，中心对称相关的分子连接成二聚体聚集体。
