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(4-甲氧基苯基)[(4-甲氧基苯基)磷酸根合]二氧代磷酸根(1-)2-氨基-6-苄基-3-乙氧羰基-4,5,6,7-四氢噻吩并[2,3-c]吡啶-6-鎓的晶体结构

Crystal structure of (4-meth-oxy-phen-yl)[(4-meth-oxy-phen-yl)phospho-nato]dioxidophosphate(1-) 2-amino-6-benzyl-3-eth-oxy-carbon-yl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridin-6-ium.

作者信息

Mague Joel T, Mohamed Shaaban K, Akkurt Mehmet, Younes Sabry H H, Ahmed Essam K, Albayati Mustafa R

机构信息

Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, England; Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Nov 28;71(Pt 12):o997-8. doi: 10.1107/S2056989015022331. eCollection 2015 Dec 1.

Abstract

The asymmetric unit of the title mol-ecular salt, C17H21N2O2S(+)·C14H15O7P2 (-), comprises two cations and two anions. Each cation features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring; in each case the hydro-pyridine ring adopts a half-chair conformation. In the anions, the dihedral angles between the aromatic rings are 64.1 (2) and 54.9 (2)°. In each case, the diphosphate groups are close to eclipsed [C-P⋯P-C pseudo-torsion angles = 11.6 (2) and -19.3 (2)°]. One of the meth-oxy groups in each anion is disordered over two orientations in a 0.539 (18):0.461 (18) ratio in one anion and 0.82 (2):0.18 (2) in the other. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the components into [100] chains. Numerous C-H⋯O inter-actions cross-link the chains into a three-dimensional network.

摘要

标题分子盐C17H21N2O2S(+)·C14H15O7P2 (-)的不对称单元包含两个阳离子和两个阴离子。每个阳离子具有一个分子内N-H⋯O氢键,形成一个S(6)环;在每种情况下,氢化吡啶环均呈半椅构象。在阴离子中,芳环之间的二面角分别为64.1 (2)°和54.9 (2)°。在每种情况下,二磷酸基团接近重叠构象[C-P⋯P-C伪扭转角 = 11.6 (2)°和 -19.3 (2)°]。每个阴离子中的一个甲氧基在两种取向上无序,在一个阴离子中的比例为0.539 (18):0.461 (18),在另一个阴离子中的比例为0.82 (2):0.18 (2)。在晶体中,O-H⋯O和N-H⋯O氢键将各组分连接成[100]链。大量的C-H⋯O相互作用将这些链交联成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e6f/4719942/1b79e195d30a/e-71-0o997-fig3.jpg

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