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(R)-多西拉敏(R,R)-酒石酸盐。

(R)-Doxylaminium (R,R)-tartrate.

作者信息

Dayananda A S, Dutkiewicz Grzegorz, Yathirajan H S, Kubicki Maciej

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1054-5. doi: 10.1107/S160053681200935X. Epub 2012 Mar 14.

DOI:10.1107/S160053681200935X
PMID:22589924
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3344015/
Abstract

(R)-dimeth-yl{2-[1-phenyl-1-(pyridin-2-yl)eth-oxy]eth-yl}aza-nium (R,R)-3-carb-oxy-2,3-dihy-droxy-propano-ate), C(17)H(23)N(2)O(+)·C(4)H(5)O(6) (-), the doxylaminium cation is protonated at the N atom. The tartrate monoanions are linked by short, almost linear O-H⋯O hydrogen bonds into chains extended along [100]. These chains are inter-linked by anion-pyridine O-H⋯N hydrogen bonds into a two-dimensional grid structure. WeakC-H⋯O inter-actions also play a role in the crystal packing. An intra-molecular hy-droxy-carboxyl-ate O-H⋯O hydrogen bond influences the conformation of the anion: the hydrogen-bonded fragment is almost planar, the maximum deviation from the mean plane being 0.059 (14) Å. In the cation, the aromatic rings are almost perpendicular [dihedral angle = 84.94 (8)°] and the conformation of the O-C-C-N chain is gauche(-), the dihedral angle is -76.6 (2)°. The absolute configuration was assigned on the basis of known chirality of the parent compound.

摘要

(R)-二甲基{2-[1-苯基-1-(吡啶-2-基)乙氧基]乙基}氮鎓(R,R)-3-羧基-2,3-二羟基丙酸酯,C(17)H(23)N(2)O⁺·C(4)H(5)O(6)⁻,多西拉敏阳离子在N原子处质子化。酒石酸单阴离子通过短的、几乎呈线性的O-H⋯O氢键连接成沿[100]方向延伸的链。这些链通过阴离子-吡啶O-H⋯N氢键相互连接成二维网格结构。弱C-H⋯O相互作用在晶体堆积中也起作用。分子内羟基羧酸盐O-H⋯O氢键影响阴离子的构象:氢键片段几乎是平面的,与平均平面的最大偏差为0.059 (14) Å。在阳离子中,芳环几乎垂直[二面角 = 84.94 (8)°],O-C-C-N链的构象为gauche(-),二面角为-76.6 (2)°。绝对构型是根据母体化合物已知的手性确定的。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8601/3344015/bab92bd115a3/e-68-o1054-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8601/3344015/f96124f60449/e-68-o1054-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8601/3344015/815bd0b8a17d/e-68-o1054-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8601/3344015/bab92bd115a3/e-68-o1054-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8601/3344015/f96124f60449/e-68-o1054-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8601/3344015/815bd0b8a17d/e-68-o1054-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8601/3344015/bab92bd115a3/e-68-o1054-fig3.jpg

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