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5-氯-1-壬基-1H-苯并咪唑-2(3H)-酮

5-Chloro-1-nonyl-1H-benzimidazol-2(3H)-one.

作者信息

Kandri Rodi Youssef, Ouazzani Chahdi Fouad, Essassi El Mokhtar, Luis Santiago V, Bolte Michael, El Ammari Lahcen

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3340-1. doi: 10.1107/S1600536811047829. Epub 2011 Nov 16.

DOI:10.1107/S1600536811047829
PMID:22199836
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3238987/
Abstract

The asymmetric unit of the title compound, C(16)H(23)ClN(2)O, comtains two independent mol-ecules in which the fused-ring systems are essentially planar, the largest deviation from the mean plane of each mol-ecule being 0.011 (2) Å and 0.016 (2) Å. The benzimidazole rings of the two mol-ecules make a dihedral angle of 66.65 (7)°. The nonyl substituents are almost perpendicular to the benzimidazole planes [C-N-C-C tosrsion angles = 96.0 (3) and 81.0 (2)°]. In the crystal, each independent molecule forms an inversion dimer via a pair of N-H⋯O hydrogen bonds. In one of the independent molecules, the terminal -CH(2)-CH(3) group of the alkyl chain is disordered over two sets of sites with a refined occupancy ratio of 0.746 (7):0.254 (7).

摘要

标题化合物C(16)H(23)ClN(2)O的不对称单元包含两个独立分子,其中稠环体系基本呈平面状,每个分子与平均平面的最大偏差分别为0.011 (2) Å和0.016 (2) Å。两个分子的苯并咪唑环形成的二面角为66.65 (7)°。壬基取代基几乎垂直于苯并咪唑平面[C-N-C-C扭转角分别为96.0 (3)°和81.0 (2)°]。在晶体中,每个独立分子通过一对N-H⋯O氢键形成一个反演二聚体。在其中一个独立分子中,烷基链末端的-CH(2)-CH(3)基团在两组位置上无序,精修占有率为0.746 (7):0.254 (7)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc42/3238987/a1eb62492430/e-67-o3340-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc42/3238987/de575c2276f0/e-67-o3340-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc42/3238987/a1eb62492430/e-67-o3340-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc42/3238987/de575c2276f0/e-67-o3340-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc42/3238987/a1eb62492430/e-67-o3340-fig2.jpg

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