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5-甲基-3-[1-(2-吡啶甲基)-1H-苯并咪唑-2-基甲基]异恶唑

5-Methyl-3-[1-(2-pyridylmeth-yl)-1H-benzimidazol-2-ylmeth-yl]isoxazole.

作者信息

Doumbia Mohamadou Lamine, Bouhfid Rachid, Essassi El Mokhtar, El Ammari Lahcen

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Oct 10;65(Pt 11):o2714-5. doi: 10.1107/S1600536809040100.

DOI:10.1107/S1600536809040100
PMID:21578313
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2971225/
Abstract

The title compound, C(18)H(16)N(4)O, is built up from fused six- and five-membered rings linked to a five-membered isoxazole ring and to a six-membered pyridine ring through a CH(2) group. The fused-ring system is essentially planar, with a maximum deviation of 0.019 (1) Å. It forms inter-planar angles of 70.03 (7)° with the isoxazole ring and 81.68 (7)° with the pyridine ring; the two latter rings are also planar, the maximum deviations from the mean planes being 0.0028 (15) and 0.0047 (12) Å, respectively. In the crystal, weak inter-molecular non-classical C-H⋯N hydrogen bonds link the mol-ecules, forming a zigzag-like chain parallel to the b axis. A weak intra-molecular C-H⋯N hydrogen bond may help to define the conformation of the mol-ecule.

摘要

标题化合物C(18)H(16)N(4)O由稠合的六元环和五元环组成，通过一个CH(2)基团与一个五元异恶唑环和一个六元吡啶环相连。稠环体系基本呈平面状，最大偏差为0.019 (1) Å。它与异恶唑环形成的面间角为70.03 (7)°，与吡啶环形成的面间角为81.68 (7)°；后两个环也呈平面状，与平均平面的最大偏差分别为0.0028 (15) Å和0.0047 (12) Å。在晶体中，弱的分子间非经典C-H⋯N氢键连接分子，形成平行于b轴的锯齿状链。一个弱的分子内C-H⋯N氢键可能有助于确定分子的构象。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f7f3/2971225/b4ced2a42de2/e-65-o2714-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f7f3/2971225/d17f21dd3045/e-65-o2714-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f7f3/2971225/b4ced2a42de2/e-65-o2714-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f7f3/2971225/d17f21dd3045/e-65-o2714-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f7f3/2971225/b4ced2a42de2/e-65-o2714-fig2.jpg

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