高氯酸4-叔丁基-2-{2-[N-(3,3-二甲基-2-氧代丁基)-N-异丙基氨基甲酰基]苯基}-1-异丙基-1H-咪唑-3-鎓的晶体结构
Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut-yl)-N-iso-propyl-carbamo-yl]phen-yl}-1-isopropyl-1H-imidazol-3-ium perchlorate.
作者信息
Hordiyenko Olga V, Zubatyuk Roman I
机构信息
Taras Shevchenko National University of Kyiv, Department of Chemistry, 64/13 Volodymyrska str., Kyiv 01601, Ukraine.
SSI Institute for Single Crystals NAS of Ukraine, 60 Lenin ave., Kharkiv 61001, Ukraine.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Jan 28;71(Pt 2):223-5. doi: 10.1107/S2056989015001486. eCollection 2015 Feb 1.
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.
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键长分别为1.338 (2) Å和1.327 (3) Å。由于存在庞大的异丙基取代基，苯环上的取代基相对于该环几乎旋转成正交。苯环和咪唑环之间的二面角为75.15 (12)°。阴离子的三个O原子由于围绕其中一个O—Cl键的旋转而在两组位置上无序。精修占有率的比例为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C—H⋯O氢键连接成平行于(001)的层。
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