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一水合 2-氨基-4,6-二甲氧基嘧啶 4-羟基苯甲酸酯、一水合 2-氨基-4,6-二甲氧基嘧啶 6-羧基吡啶-2-羧酸盐和(2R,3R)-酒石酸氢 2-氨基-4,6-二甲氧基嘧啶中的氢键超分子基序

Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate, 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate monohydrate and 2-amino-4,6-dimethoxypyrimidinium hydrogen (2R,3R)-tartrate 2-amino-4,6-dimethoxypyrimidine.

作者信息

Thanigaimani Kaliyaperumal, Muthiah Packianathan Thomas, Lynch Daniel E

机构信息

School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, Tamilnadu, India.

出版信息

Acta Crystallogr C. 2007 May;63(Pt 5):o295-300. doi: 10.1107/S0108270107005677. Epub 2007 Apr 21.

DOI:10.1107/S0108270107005677
PMID:17478916
Abstract

In the crystal structures of the title compounds, C(6)H(10)N(3)O(2)+.C(7)H(5)O(3)-.H2O, (I), C(6)H(10)N(3)O(2)+.C(7)H(4)NO(4)-.H2O, (II), and C(6)H(10)N(3)O(2)+.C(4)H(5)O(6)-.C(6)H(9)N(3)O(2), (III), the 2-amino-4,6-dimethoxypyrimidinium cation [abbreviated as (MeO)2-Hampy+] interacts with the carboxylate group of the corresponding anion through a pair of nearly parallel N-H...O hydrogen bonds to form R(2)(2)(8) ring motifs. In (I), the (MeO)2-Hampy+ cation is centrosymmetrically paired through a pair of N-H...N hydrogen bonds involving the 2-amino group and a ring N atom forming an R(2)(2)(8) motif. In (II), inversion-related R(2)(2)(8) motifs (amino-pyrimidine-carboxylate motifs) are further bridged by N-H...O hydrogen bonds on either side forming a DDAA array of quadruple hydrogen bonds. This array is extended further on either side by O(water)-H...O(methoxy) hydrogen bonds, resulting in an array of six hydrogen bonds (ADDAAD). The water molecule plays a pivotal role, and five hydrogen-bonded fused rings are formed around the water molecule. In (III), the carboxy group of the tartrate anion interacts with the ring N atom and 2-amino group of the neutral (MeO)2-ampy molecule through N-H...O and O-H...N hydrogen bonds. There is also an intramolecular O-H...O hydrogen bond in the tartrate anion. In all three crystal structures, C-H...O hydrogen bonds are observed.

摘要

在标题化合物C(6)H(10)N(3)O(2)+.C(7)H(5)O(3)-.H2O(I)、C(6)H(10)N(3)O(2)+.C(7)H(4)NO(4)-.H2O(II)和C(6)H(10)N(3)O(2)+.C(4)H(5)O(6)-.C(6)H(9)N(3)O(2)(III)的晶体结构中,2-氨基-4,6-二甲氧基嘧啶阳离子[简称为(MeO)2-Hampy+]通过一对近乎平行的N-H...O氢键与相应阴离子的羧基相互作用,形成R(2)(2)(8)环基序。在(I)中,(MeO)2-Hampy+阳离子通过涉及2-氨基和一个环N原子的一对N-H...N氢键呈中心对称配对,形成一个R(2)(2)(8)基序。在(II)中,与反演相关的R(2)(2)(8)基序(氨基-嘧啶-羧基基序)在两侧进一步通过N-H...O氢键桥连,形成四重氢键的DDAA阵列。该阵列在两侧进一步通过O(水)-H...O(甲氧基)氢键扩展,形成一个六重氢键阵列(ADDAAD)。水分子起着关键作用,围绕水分子形成了五个氢键融合环。在(III)中,酒石酸根阴离子的羧基通过N-H...O和O-H...N氢键与中性(MeO)2-ampy分子的环N原子和2-氨基相互作用。酒石酸根阴离子中还存在一个分子内O-H...O氢键。在所有三种晶体结构中,均观察到C-H...O氢键。

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