两种双（碘甲基）苯衍生物的晶体结构：晶体堆积中的异同
Crystal structures of two bis-(iodo-meth-yl)benzene derivatives: similarities and differences in the crystal packing.
作者信息
McAdam C John, Hanton Lyall R, Moratti Stephen C, Simpson Jim
机构信息
Department of Chemistry, University of Otago, PO Box 56, Dunedin, New Zealand.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Nov 18;71(Pt 12):1505-9. doi: 10.1107/S2056989015021295. eCollection 2015 Dec 1.
The isomeric derivatives 1,2-bis-(iodo-meth-yl)benzene, (I), and 1,3-bis-(iodo-meth-yl)benzene (II), both C8H8I2, were prepared by metathesis from their di-bromo analogues. The ortho-derivative, (I), lies about a crystallographic twofold axis that bis-ects the C-C bond between the two iodo-methyl substituents. The packing in (I) relies solely on C-H⋯I hydrogen bonds supported by weak parallel slipped π-π stacking inter-actions [inter-centroid distance = 4.0569 (11) Å, inter-planar distance = 3.3789 (8) Å and slippage = 2.245 Å]. While C-H⋯I hydrogen bonds are also found in the packing of (II), type II, I⋯I halogen bonds [I⋯I = 3.8662 (2) Å] and C-H⋯π contacts feature prominently in stabilizing the three-dimensional structure.
同分异构体衍生物1,2 - 双（碘甲基）苯（I）和1,3 - 双（碘甲基）苯（II），化学式均为C₈H₈I₂，是通过其双溴类似物的复分解反应制备的。邻位衍生物（I）位于一个晶体学二重轴上，该轴平分两个碘甲基取代基之间的C - C键。（I）中的堆积仅依赖于由弱平行滑移π - π堆积相互作用支持的C - H⋯I氢键[质心间距 = 4.0569 (11) Å，平面间距 = 3.3789 (8) Å，滑移 = 2.245 Å]。虽然在（II）的堆积中也发现了C - H⋯I氢键，但II型I⋯I卤键[I⋯I = 3.8662 (2) Å]和C - H⋯π接触在稳定三维结构中起着重要作用。
Zotero 插件