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9-氨基吖啶-10-鎓 4-氨基苯甲酸酯二水合物

9-Amino-acridin-10-ium 4-amino-benzo-ate dihydrate.

作者信息

Dhanabalan Nallathambi, Thanigaimani Kaliyaperumal, Arshad Suhana, Razak Ibrahim Abdul, Santhanaraj K Joseph

机构信息

Department of Chemistry, Roever College of Engineering and Technology, Elambalur, Perambalur 621 212, Tamil Nadu, India.

School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 May 17;70(Pt 6):o657-8. doi: 10.1107/S160053681401023X. eCollection 2014 Jun 1.

Abstract

The asymmetric unit of the title hydrated salt, C13H11N2 (+)·C7H6NO2 (-)·2H2O, consists of two independent 9-amino-acridinium cations, two 4-amino-benzoate anions and four water mol-ecules. Both 9-amino-acridinium cations are essentially planar, with maximum deviations of 0.034 (1) and 0.025 (2) Å, and are protonated at the pyridine N atoms. The 4-amino-benzoate anions are approximately planar, with dihedral angles of 9.16 (19) and 5.4 (2)° between the benzene ring and the carboxyl-ate group. In the crystal, the two independent anions are connected by N-H⋯O hydrogen bonds, forming a layer parallel to (100). The layers are connected through the cations by N-H⋯N and N-H⋯O hydrogen bonds. The water mol-ecules, which form O-H⋯O hydrogen-bonded chains along the b-axis direction, connect the anions and the cations by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. The crystal structure also features π-π inter-actions [centroid-centroid distances = 3.6343 (9)-3.8366 (10) Å] and a C-H⋯π inter-action.

摘要

标题水合盐C13H11N2(+)·C7H6NO2(-)·2H2O的不对称单元由两个独立的9-氨基吖啶鎓阳离子、两个4-氨基苯甲酸根阴离子和四个水分子组成。两个9-氨基吖啶鎓阳离子基本呈平面状,最大偏差分别为0.034(1)和0.025(2)Å,且在吡啶N原子处质子化。4-氨基苯甲酸根阴离子近似呈平面状,苯环与羧酸根基团之间的二面角分别为9.16(19)和5.4(2)°。在晶体中,两个独立的阴离子通过N-H⋯O氢键相连,形成平行于(100)的层。这些层通过阳离子通过N-H⋯N和N-H⋯O氢键相连。水分子沿b轴方向形成O-H⋯O氢键链,通过O-H⋯O、N-H⋯O和C-H⋯O氢键连接阴离子和阳离子。晶体结构还具有π-π相互作用[质心-质心距离 = 3.6343(9)-3.8366(10)Å]和C-H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f8/4051093/03aaa66782d0/e-70-0o657-fig1.jpg

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