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4-(3-丁烯基氨基)-3-硝基苯甲酸

4-(But-3-enylamino)-3-nitro-benzoic acid.

作者信息

Narendra Babu Shivanagere Nagojappa, Abdul Rahim Aisyah Saad, Osman Hasnah, Jebas Samuel Robinson, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jun 13;65(Pt 7):o1560-1. doi: 10.1107/S1600536809021692.

Abstract

The asymmetric unit of the title compound, C(11)H(12)N(2)O(4), contains 12 crystallographically independent mol-ecules, labelled A to L. The nitro and carboxyl groups are twisted slightly out of the plane of the attached benzene ring in all independent mol-ecules except mol-ecules G and D. The nitro group is coplanar with the benzene ring in mol-ecule G and the carboxyl group is coplanar with the benzene ring in mol-ecule D. The orientation of the butyl group with respect to the rest of the mol-ecule is different in some of the independent mol-ecules, with the C-C-C-C torsion angles varying from 104.2 (5) to 126.6 (7)°. In each independent mol-ecule, an intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, the 12 independent mol-ecules exist as six pairs of O-H⋯O hydrogen-bonded R(2) (2)(8) dimers. In addition, C-H⋯O hydrogen bonds are observed.

摘要

标题化合物C(11)H(12)N(2)O(4)的不对称单元包含12个晶体学独立分子,标记为A至L。除了分子G和D外,在所有独立分子中,硝基和羧基均略微扭曲于相连苯环的平面之外。在分子G中硝基与苯环共平面,在分子D中羧基与苯环共平面。在一些独立分子中,丁基相对于分子其余部分的取向不同,C-C-C-C扭转角在104.2 (5)°至126.6 (7)°之间变化。在每个独立分子中,分子内N-H⋯O氢键形成一个S(6)环 motif。在晶体结构中,12个独立分子以六对通过O-H⋯O氢键相连的R(2) (2)(8)二聚体形式存在。此外,还观察到C-H⋯O氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0640/2969436/00204a81593f/e-65-o1560-fig1.jpg

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