12 -（4 - 甲氧基 - 苯基）- 10 - 苯基 - 3,4,5,6,8,10 - 六氮杂三环 - [7.3.0.0]十二碳 - 1(9),2,4,7,11 - 五烯
12-(4-Methoxy-phen-yl)-10-phenyl-3,4,5,6,8,10-hexa-azatricyclo-[7.3.0.0]dodeca-1(9),2,4,7,11-penta-ene.
作者信息
Jotani Mukesh M, Shah Rina D, Tiekink Edward R T
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2010 Mar 13;66(Pt 4):o805. doi: 10.1107/S160053681000869X.
Abstract
In the title compound, C(19)H(14)N(6)O, the fused 12-membered tetra-zolo/pyrimidine/pyrrole ring system is almost planar (r.m.s. deviation = 0.013 Å). The 4-methoxy-phenyl and phenyl substituents on the pyrrole ring are both twisted with respect to the fused-ring system [dihedral angles = 25.39 (18) and 36.42 (18)°, respectively]. Intra-molecular C-H⋯N inter-actions occur. In the crystal, mol-ecules pack into layers in the ac plane and these are connected along the b axis via C-H⋯π and π-π [centroid-centroid separation = 3.608 (3) Å] inter-actions.
摘要
在标题化合物C₁₉H₁₄N₆O中，稠合的12元四唑/嘧啶/吡咯环系统几乎是平面的（均方根偏差 = 0.013 Å）。吡咯环上的4-甲氧基苯基和苯基取代基相对于稠环系统均发生扭曲[二面角分别为25.39(18)和36.42(18)°]。分子内存在C—H⋯N相互作用。在晶体中，分子在ac平面堆积成层，这些层通过C—H⋯π和π–π[质心-质心间距 = 3.608(3) Å]相互作用沿b轴连接。
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