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4-硝基苯甲酸胡椒嗪鎓一水合物

1-Piperonylpiperazinium 4-nitro-benzoate monohydrate.

作者信息

Kavitha Channappa N, Kaur Manpreet, Anderson Brian J, Jasinski Jerry P, Yathirajan H S

机构信息

Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Feb 12;70(Pt 3):o270-1. doi: 10.1107/S160053681400261X. eCollection 2014 Mar 1.

Abstract

IN THE TITLE HYDRATED SALT [SYSTEMATIC NAME: 1-(1,3-benzodioxol-5-ylmeth-yl)piperazin-1-ium 4-nitro-benzoate monohydrate], C12H17N2O2 (+)·C7H4NO4 (-)·H2O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotated with respect to each other with an N-C-C-C torsion angle of 45.6 (2)°. In the anion, the nitro group is almost coplanar with the adjacent benzene ring, forming a dihedral angle of only 3.9 (4)°. In the crystal, the cations, anions and water mol-ecules are linked through N-H⋯O and O-H⋯O hydrogen bonds into chains along the a axis. In addition, weaker inter-molecular C-H⋯O inter-actions are also observed within the chains. The anions form centrosymmetric couples through π-stacking inter-actions, with an inter-centroid distance of 3.681 (4) Å between the benzene rings.

摘要

标题中的水合盐[系统命名:1-(1,3-苯并二氧杂环戊烯-5-基甲基)哌嗪鎓4-硝基苯甲酸盐一水合物],C12H17N2O2(+)·C7H4NO4(-)·H2O,阳离子的哌嗪环呈略微扭曲的椅式构象。胡椒基环和哌嗪环相对于彼此旋转,N-C-C-C扭转角为45.6(2)°。在阴离子中,硝基几乎与相邻的苯环共面,二面角仅为3.9(4)°。在晶体中,阳离子、阴离子和水分子通过N-H⋯O和O-H⋯O氢键沿a轴连接成链。此外,在链内还观察到较弱的分子间C-H⋯O相互作用。阴离子通过π-堆积相互作用形成中心对称的二聚体,苯环之间的质心间距为3.681(4)Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/241c/3998489/43ca3f3f8404/e-70-0o270-fig1.jpg

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