首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >3-(1-Adamant­yl)-4-amino-1-(2-benzoyl-1-phenyl­eth­yl)-1H-1,2,4-triazol-5(4H)-thione
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3-(1-Adamant­yl)-4-amino-1-(2-benzoyl-1-phenyl­eth­yl)-1H-1,2,4-triazol-5(4H)-thione

机译:3-(1-金刚烷基)-4-氨基-1-(2-苯甲酰基-1-苯基­乙基)-1H-1,2,4-三唑-5(4H)-硫酮

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摘要

In the title compound, C27H30N4OS, the 3-(adamantan-1-yl)-4-amino-1H-1,2,4-triazole-5(4H)-thione unit and the O atom are each disordered over two sets of sites with refined site-occupancies of 0.7630 (13) and 0.2370 (13). The 1,2,4-triazole ring of the major component forms dihedral angles of 62.61 (17) and 61.93 (16)° with the benzene rings, while that of the minor component makes corresponding angles of 86.3 (4) and 79.1 (4)°. The dihedral angle between the benzene rings is 39.21 (16)°. The mol­ecular structure is stabilized by an intra­molecular C—H⋯N hydrogen bond, which generates an S(6) ring motif. In the crystal, mol­ecules are linked into inversion dimers by pairs of N—H⋯S hydrogen bonds.
机译:在标题化合物C27H30N4OS中,3-(金刚烷-1-基)-4-氨基-1H-1,2,4-三唑-5(4H)-硫酮单元和O原子分别在两组站点占用率分别为0.7630(13)和0.2370(13)的站点。主要成分的1,2,4-三唑环与苯环形成62.61 of(17)和61.93)(16)°的二面角,次要成分的1,2,4-三唑环形成86.3(4)和79.1(4 )°。苯环之间的二面角为39.21(16)°。分子结构通过分子内CHN氢键稳定,该键产生S(6)环基序。在晶体中,分子通过成对的N–H⋯S氢键连接成反相二聚体。

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