首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >3-(Adamantan-1-yl)-4-methyl-1-[(4-phenyl­piperazin-1-yl)meth­yl]-1H-1,2,4-triazole-5(4H)-thione dichloro­methane hemisolvate
【2h】

3-(Adamantan-1-yl)-4-methyl-1-[(4-phenyl­piperazin-1-yl)meth­yl]-1H-1,2,4-triazole-5(4H)-thione dichloro­methane hemisolvate

机译:3-(金刚烷-1-基)-4-甲基-1-[(4-苯基哌嗪-1-基)甲基] -1H-1,2,4-三唑-5(4H)-硫酮二氯甲烷半溶剂化物

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摘要

The asymmetric unit of the title dichloro­methane hemisolvate, C24H33N5S·0.5CH2Cl2, comprises an adamantan­yl/triazole derivative and half a CH2Cl2 mol­ecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N—N—C—N torsion angle = −79.9 (3)°] so that to a first approximation, the mol­ecule has an L-shape. Linear supra­molecular chains parallel to [001] are formed via C—H⋯S inter­actions. Two such chains are linked into a double chain via C—H⋯Cl inter­actions involving the disordered CH2Cl2 mol­ecules of solvation.
机译:标题的二氯甲烷半溶剂化物C24H33N5S·0.5CH2Cl2的不对称单元包含金刚烷基/三唑衍生物和一半的CH2Cl2分子结晶。后者围绕一个对称的双重轴混乱。哌嗪环具有椅子构象,并且两个N-结合的取代基占据赤道位置。哌嗪残基几乎垂直于三唑环[N-NC-N扭转角= -79.9(3)°],从而使分子近似呈L形。平行于[001]的线性超分子链是通过CHS相互作用形成的。两条这样的链通过涉及杂乱的CH2Cl2分子的CHHCl相互作用连接成双链。

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