Arslan Hakan, Vanderveer Don, Demir Serpil, Ozdemir Ismail, Cetinkaya Bekir
Acta Crystallogr Sect E Struct Rep Online. 2009 Mar 6;65(Pt 4):o699-700. doi: 10.1107/S160053680900765X.
The title N-heterocyclic carbene derivative, C(23)H(30)N(5) (+)·Br(-)·0.25H(2)O, was synthesized using microwave heating and was characterized by (1)H and (13)C NMR spectroscopy and a single-crystal X-ray diffraction study. The structure of the title compound are stabilized by a network of intra- and inter-molecular C-H⋯Br hydrogen-bonding inter-actions. The crystal structure is further stabilized by π-π stacking inter-actions between benzene and imidazole fragment rings of parallel benzo[d]imidazole rings, with a separation of 3.486 (3) Å between the centroids of the benzene and imidazole rings. There is also an inter-molecular C-H⋯π inter-action in the crystal structure. The C-N bond lengths for the central benzimidazole ring are shorter than the average single C-N bond, thus showing varying degrees of double-bond character and indicating partial electron delocalization within the C-N-C-N-C fragment. The isopropyl group is disordered over two sites with occupancies of 0.792 (10) and 0.208 (10).
标题为N-杂环卡宾衍生物C(23)H(30)N(5)(+)·Br(-)·0.25H(2)O的化合物通过微波加热合成，并通过(1)H和(13)C核磁共振光谱以及单晶X射线衍射研究进行了表征。标题化合物的结构通过分子内和分子间的C-H⋯Br氢键相互作用网络得以稳定。晶体结构通过平行苯并[d]咪唑环的苯环和咪唑片段环之间的π-π堆积相互作用进一步稳定，苯环和咪唑环质心之间的间距为3.486 (3) Å。晶体结构中还存在分子间C-H⋯π相互作用。中心苯并咪唑环的C-N键长比平均单C-N键短，因此显示出不同程度的双键特征，并表明C-N-C-N-C片段内存在部分电子离域。异丙基在两个位置上无序分布，占有率分别为0.792 (10)和0.208 (10)。
