首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of 4-tert-butyl-2-{2-N-(33-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­ylphen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate
【2h】

Crystal structure of 4-tert-butyl-2-{2-N-(33-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­ylphen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate

机译:4-叔丁基-2- {2- N-(33-二甲基-2-氧代丁­基)-N-异丙基­氨基甲酰基苯­基} -1-异丙基-1H-咪唑-3-高氯酸盐的晶体结构

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摘要

In the title salt, C26H40N3O2 +·ClO4 , the positive charge of the organic cation is delocalized between the two N atoms of the imidazole ring. The C N bond distances are 1.338 (2) and 1.327 (3) Å. The substituents on the benzene ring are rotated almost orthogonal with respect to this ring due to the presence of the bulky isopropyl substituents. The dihedral angle between the benzene and imidazole rings is 75.15 (12)°. Three of the O atoms of the anion are disordered over two sets of sites due to rotation around one of the O—Cl bonds. The ratio of the refined occupancies is 0.591 (14):0.409 (14). In the crystal, the cation and perchlorate anion are bound by an N—H⋯O hydrogen bond. In addition, the cation–anion pairs are linked into layers parallel to (001) by multiple weak C—H⋯O hydrogen bonds.
机译:在标题盐C26H40N3O2 + ·ClO4 -中,有机阳离子的正电荷在咪唑环的两个N原子之间离域。 C N键距离为1.338(2)和1.327(3)Å。由于存在大量的异丙基取代基,苯环上的取代基相对于该环几乎垂直旋转。苯和咪唑环之间的二面角为75.15°(12)°。由于绕一个O-Cl键旋转,阴离子的三个O原子在两组位点上无序排列。精致的入住比例为0.591(14):0.409(14)。在晶体中,阳离子和高氯酸根阴离子通过N-H = O氢键结合。此外,阳离子-阴离子对通过多个弱CHHO氢键连接到与(001)平行的层中。

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