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4-硝基苯甲酸-N-(嘧啶-2-基)苯胺（1/1）

4-Nitro-benzoic acid-N-(pyrimidin-2-yl)aniline (1/1).

作者信息

Aznan Aina Mardia Akhmad, Abdullah Zanariah, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3080-1. doi: 10.1107/S1600536811044175. Epub 2011 Oct 29.

DOI:10.1107/S1600536811044175
PMID:22220087
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3247469/
Abstract

Four independent mol-ecules comprise the asymmetric unit of the title co-crystal, C(10)H(9)N(3)·C(7)H(5)NO(4), two for each component. Small conformational differences are noted for the benzoic acid derivatives, notably in the twists of the carb-oxy-lic acid residue out of the plane of the benzene ring to which it is connected [torsion angles = 167.62 (17) and 174.54 (17)°]. In the aniline derivative, the major difference is observed in the dihedral angles formed between the CN(3) and phenyl least-squares planes [1.51 (5) and 6.25 (6)°]. Pairs of mol-ecules associate via O-H⋯N and N-H⋯O hydrogen bonds leading to eight-membered {⋯HOCO⋯HNCN} hetero-synthons. The two-mol-ecule aggregates are consolidated in the crystal structure by C-H⋯O(nitro) and π-π inter-actions [shortest centroid-centroid distance between benzene rings = 3.6242 (10) Å].

摘要

四个独立分子构成了标题共晶体C(10)H(9)N(3)·C(7)H(5)NO(4)的不对称单元，每种组分各有两个。苯甲酸衍生物存在微小的构象差异，特别是羧酸残基相对于与其相连的苯环平面的扭转角度有所不同[扭转角分别为167.62 (17)°和174.54 (17)°]。在苯胺衍生物中，主要差异在于CN(3)平面与苯基最小二乘平面之间形成的二面角[分别为1.51 (5)°和6.25 (6)°]。分子对通过O-H⋯N和N-H⋯O氢键缔合，形成八元{⋯HOCO⋯HNCN}杂合子。由两个分子组成的聚集体在晶体结构中通过C-H⋯O（硝基）和π-π相互作用得以巩固[苯环之间最短的质心-质心距离 = 3.6242 (10) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/b1fb8aa5017a/e-67-o3080-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/71b64544c537/e-67-o3080-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/fd69aebe0af6/e-67-o3080-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/035ff99e1ed3/e-67-o3080-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/6cbbc205b3dd/e-67-o3080-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/b1fb8aa5017a/e-67-o3080-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/71b64544c537/e-67-o3080-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/fd69aebe0af6/e-67-o3080-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/035ff99e1ed3/e-67-o3080-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/6cbbc205b3dd/e-67-o3080-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a99/3247469/b1fb8aa5017a/e-67-o3080-fig5.jpg

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