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2,6-双（2-氯苯基）-4-氧代-3,5-二苯基庚烷-1,1,7,7-四腈

2,6-Bis(2-chloro-phen-yl)-4-oxo-3,5-diphenyl-heptane-1,1,7,7-tetra-carbo-nitrile.

作者信息

Ali A Jahubar, Athimoolam S, Bahadur S Asath, Raja V P Alex

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1407-8. doi: 10.1107/S1600536811017284. Epub 2011 May 14.

DOI:10.1107/S1600536811017284
PMID:21754791
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3120456/
Abstract

In the title compound, C(35)H(24)Cl(2)N(4)O, the phenyl rings are oriented almost parallel to each other, making a dihedral angle of 0.6 (2)°, whereas the chloro-phenyl rings are oriented at a dihedral angle of 28.3 (1)°. The crystal structure is stabilized through an extensive series of C-H⋯N, C-H⋯O and C-H⋯Cl inter-actions. One of the C-H⋯N inter-actions generates an R(2) (2)(12) ring motif around a crystallographic inversion centre. C(5), C(10) and C(12) chain motifs are observed in the unit cell through C-H⋯N and C-H⋯Cl inter-actions. During the structure analysis, it was observed that the unit cell contains large accessible voids, which host disordered solvent mol-ecules. This affects the diffraction pattern, mostly at low scattering angles and was corrected with the SQUEEZE program [Spek, A. L. (2009 ▶). Acta Cryst. D65, 148-155].

摘要

在标题化合物C(35)H(24)Cl(2)N(4)O中，苯环彼此几乎平行排列，二面角为0.6 (2)°，而氯苯环的二面角为28.3 (1)°。晶体结构通过一系列广泛的C-H⋯N、C-H⋯O和C-H⋯Cl相互作用得以稳定。其中一个C-H⋯N相互作用在一个晶体学反演中心周围产生了一个R(2) (2)(12)环 motif。通过C-H⋯N和C-H⋯Cl相互作用在晶胞中观察到了C(5)、C(10)和C(12)链motif。在结构分析过程中，观察到晶胞中包含大量可及的空隙，其中容纳了无序的溶剂分子。这影响了衍射图谱，主要是在低散射角处，并使用SQUEEZE程序[Spek, A. L. (2009 ▶). Acta Cryst. D65, 148 - 155]进行了校正。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/d48485ea316e/e-67-o1407-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/c58b00846635/e-67-o1407-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/7563d883bfc9/e-67-o1407-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/ce9ac9dcc624/e-67-o1407-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/2bae60932a2e/e-67-o1407-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/d48485ea316e/e-67-o1407-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/c58b00846635/e-67-o1407-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/7563d883bfc9/e-67-o1407-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/ce9ac9dcc624/e-67-o1407-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/2bae60932a2e/e-67-o1407-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aabe/3120456/d48485ea316e/e-67-o1407-fig5.jpg

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本文引用的文献

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