Al-Alshaikh Monirah A, Abuelizz Hatem A, El-Emam Ali A, Abdelbaky Mohammed S M, Garcia-Granda Santiago
Department of Chemistry, College of Sciences, King Saud University, Riyadh 11451, Saudi Arabia.
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
Acta Crystallogr E Crystallogr Commun. 2016 Jan 30;72(Pt 2):269-72. doi: 10.1107/S2056989016000992. eCollection 2016 Feb 1.
The title compound, C18H20N4O2S2, is a new 1,3,4-oxa-diazole and a key pharmacophore of several biologically active agents. It is composed of a meth-yl(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione moiety linked to a 2-meth-oxy-phenyl unit via a piperazine ring that has a chair conformation. The thio-phene ring mean plane lies almost in the plane of the oxa-diazole ring, with a dihedral angle of 4.35 (9)°. The 2-meth-oxy-phenyl ring is almost normal to the oxa-diazole ring, with a dihedral angle of 84.17 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯S hydrogen bonds and C-H⋯π inter-actions, forming layers parallel to the bc plane. The layers are linked via weak C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [inter-centroid distance = 3.6729 (10) Å], forming a three-dimensional structure. The thio-phene ring has an approximate 180° rotational disorder about the bridging C-C bond.
标题化合物C18H20N4O2S2是一种新型的1,3,4-恶二唑，也是几种生物活性剂的关键药效基团。它由一个甲基（噻吩-2-基）-1,3,4-恶二唑-2(3H)-硫酮部分通过具有椅式构象的哌嗪环与一个2-甲氧基苯基单元相连组成。噻吩环的平均平面几乎位于恶二唑环的平面内，二面角为4.35 (9)°。2-甲氧基苯基环几乎垂直于恶二唑环，二面角为84.17 (10)°。在晶体中，分子通过弱C-H⋯S氢键和C-H⋯π相互作用相连，形成平行于bc平面的层。这些层通过弱C-H⋯O氢键和滑移平行π-π相互作用[质心间距 = 3.6729 (10) Å]相连，形成三维结构。噻吩环围绕桥连C-C键有近似180°的旋转无序。
