Yusof Enis Nadia Md, Jotani Mukesh M, Tiekink Edward R T, Ravoof Thahira B S A
Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400, UPM Serdang, Selangor Darul Ehsan, Malaysia.
Department of Physics, Bhavan's Sheth R. A. College of Science, Ahmedabad, Gujarat 380 001, India.
Acta Crystallogr E Crystallogr Commun. 2016 Mar 18;72(Pt 4):516-21. doi: 10.1107/S2056989016004291. eCollection 2016 Apr 1.
The title di-thio-carbazate ester, C16H16N2O2S2, comprises two almost planar residues, i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°. An intra-molecular hy-droxy-O-H⋯N(imine) hydrogen bond, leading to an S(6) loop, is noted. An analysis of the geometric parameters is consistent with the mol-ecule existing as the thione tautomer, and the conformation about the C=N bond is E. The thione S and imine H atoms lie to the same side of the mol-ecule, facilitating the formation of inter-molecular N-H⋯S hydrogen bonds leading to eight-membered {⋯HNCS}2 synthons in the crystal. These aggregates are connected by phenyl-C-H⋯O(hy-droxy) inter-actions into a supra-molecular layer in the bc plane; these stack with no directional inter-actions between them. An analysis of the Hirshfeld surface confirms the nature of the inter-molecular inter-actions.
二硫代卡巴腙酯，化学式为C16H16N2O2S2，由两个近乎平面的残基组成，即苯环和其余14个非氢原子（均方根偏差 = 0.0410 Å）。它们相互垂直取向，形成的二面角为82.72 (5)°。注意到分子内存在羟基 - O - H⋯N(亚胺)氢键，形成了一个S(6)环。对几何参数的分析表明该分子以硫酮互变异构体形式存在，且C=N键的构象为E型。硫酮的S原子和亚胺的H原子位于分子的同一侧，有利于形成分子间N - H⋯S氢键，从而在晶体中形成八元{⋯HNCS}2合成子。这些聚集体通过苯基 - C - H⋯O(羟基)相互作用在bc平面上连接成一个超分子层；它们堆积在一起，相互之间没有定向相互作用。对Hirshfeld表面的分析证实了分子间相互作用的性质。
