2,4,6 三氨基嘧啶与各种杂环羧酸盐等结构盐的超分子相互作用的结构见解。

IF 0.7 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-11-01 Epub Date: 2024-10-04 DOI:10.1107/S2053229624008787
Marimuthu Mohana, Sundaramoorthy Gomathi, Packianathan Thomas Muthiah, Ray J Butcher
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引用次数: 0

摘要

由于存在多个氢键供体和受体,2,4,6-三氨基嘧啶是一种有趣而具有挑战性的分子。它与多种羧酸的非共价相互作用提供了几种超分子聚合体,并经常出现分子合子。本研究的重点是 2,4,6-三氨基嘧啶鎓 3-(吲哚-3-基)丙酸盐-3-(吲哚-3-基)丙酸 (1/1), C4H8N5+-C11H10NO2--C11H11NO2, (I), 2,4,6-三氨基嘧啶鎓 2-(吲哚-3-基)乙酸盐的超分子相互作用、C4H8N5+-C10H8NO2-,(II)、2,4,6-三氨基嘧啶鎓 5-溴噻吩-2-羧酸盐,C4H8N5+-C5H2BrO2S-,(III)和 2,4,6-三氨基嘧啶鎓 5-氯噻吩-2-羧酸盐,C4H8N5+-C5H2ClO2S-,(IV)。所有四种盐都表现出强大的同构和异构 R22(8) 环图案。盐 (I) 和盐 (II) 通过融合环图案形成六重 [在盐 (I) 中] 和四重 [在盐 (I) 和盐 (II) 中] 氢键阵列。盐 (II) 呈莲座状结构。盐(IV)与盐(III)是同构异构体,晶体结构相同,但组成不同,超分子结构也相同。在盐(III)和盐(IV)中,形成了线性杂四聚体图案,此外,这两种盐还表现出卤素-π相互作用,从而提高了晶体的稳定性。所有四种盐都形成了一种超分子氢键模式,由多个 N-H...O 和 N-H...N氢键以及多个呋喃供体和受体促成。
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Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates.

2,4,6-Triaminopyrimidine is an interesting and challenging molecule due to the presence of multiple hydrogen-bond donors and acceptors. Its noncovalent interactions with a variety of carboxylic acids provide several supramolecular aggregates with frequently occurring molecular synthons. The present work focuses on the supramolecular interactions of 2,4,6-triaminopyrimidinium 3-(indol-3-yl)propionate-3-(indol-3-yl)propionic acid (1/1), C4H8N5+·C11H10NO2-·C11H11NO2, (I), 2,4,6-triaminopyrimidinium 2-(indol-3-yl)acetate, C4H8N5+·C10H8NO2-, (II), 2,4,6-triaminopyrimidinium 5-bromothiophene-2-carboxylate, C4H8N5+·C5H2BrO2S-, (III), and 2,4,6-triaminopyrimidinium 5-chlorothiophene-2-carboxylate, C4H8N5+·C5H2ClO2S-, (IV). All four salts exhibit robust homomeric and heteromeric R22(8) ring motifs. Salts (I) and (II) develop sextuple [in (I)] and quadruple [in (I) and (II)] hydrogen-bonded arrays through fused-ring motifs. Salt (II) exhibits a rosette-like architecture. Salt (IV) is isostructural and isomorphous with salt (III), exhibiting an identical crystal structure with a different composition and an identical supramolecular architecture. In salts (III) and (IV), a linear hetero-tetrameric motif is formed and, in addition, both salts exhibit halogen-π interactions which enhance the crystal stability. All four salts develop a supramolecular hydrogen-bonded pattern facilitated by several N-H...O and N-H...N hydrogen bonds with multiple furcated donors and acceptors.

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来源期刊
Acta Crystallographica Section C Structural Chemistry
Acta Crystallographica Section C Structural Chemistry CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
1.60
自引率
12.50%
发文量
148
期刊介绍: Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.
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