Mague Joel T, Mohamed Shaaban K, Akkurt Mehmet, Hassan Alaa A, Albayati Mustafa R
Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.
Chemistry and Environmental Division, Manchester Metropolitan University, Manchester M1 5GD, England ; Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.
Acta Crystallogr Sect E Struct Rep Online. 2014 Mar 15;70(Pt 4):o433-4. doi: 10.1107/S1600536814005418. eCollection 2014 Apr 1.
In the title compound, C12H13N3S, the 4,5-di-hydro-3H-1,2,4-triazole system is nearly planar [maximum deviation = 0.014 (2) Å], while the cyclo-pentane ring adopts a half-chair conformation. The dihedral angle between the mean plane of the 4,5-di-hydro-3H-1,2,4-triazole-3-thione ring and the phenyl ring is 85.49 (14)°, with the S atom 0.046 (1) Å out of the former plane. The crystal structure is stabilized only by van der Waals inter-actions. The investigated crystal was found to be a non-merohedral two-component twin by a 180° rotation about c*, with a refined value of the minor twin fraction of 0.12203 (18).
在标题化合物C₁₂H₁₃N₃S中，4,5-二氢-3H-1,2,4-三唑体系近乎平面 [最大偏差 = 0.014 (2) Å]，而环戊烷环呈半椅式构象。4,5-二氢-3H-1,2,4-三唑-3-硫酮环的平均平面与苯环之间的二面角为85.49 (14)°，S原子偏离前一个平面0.046 (1) Å。晶体结构仅通过范德华相互作用得以稳定。经研究发现，该晶体是通过围绕c*轴旋转180°形成的非等轴双晶，次要双晶组分的精修值为0.12203 (18)。
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