当前位置: X-MOL 学术Acta Cryst. C › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
When solvent becomes reactant: a study of 6‐aminothiocytosine derivatives
Acta Crystallographica Section C ( IF 0.8 ) Pub Date : 2020-09-29 , DOI: 10.1107/s2053229620012504
Anita M. Grześkiewicz , Agata Ostrowska , Dmytro Borzylo , Maciej Kubicki

The dissolution of 6‐aminothiocytosine in common solvents (such as methanol, dimethyl sulfoxide and dichloromethane) under alkaline conditions is shown to afford new compounds with a 6‐aminothiocytosine skeleton: 2,2′‐disulfanediylbis(pyrimidine‐4,6‐diamine) (1), C8H10N8S2, 2,2′‐[methanediylbis(sulfanediyl)]bis(pyrimidine‐4,6‐diamine) (2), C9H12N8S2, 2‐[(methoxymethyl)sulfanyl]pyrimidine‐4,6‐diamine (3), C6H10N4OS, and poly[(μ‐4,6‐diaminopyrimidine‐2‐sulfinato)potassium(I)] (4), [K(C4H5N4O2S)]n. The crystal architectures of these compounds are found to be strongly influenced by extensive hydrogen‐bond networks, although some individual features are also observed. Specifically, 1 is characterized by very short C—H…N hydrogen bonds, 2 features apparently weak and long C—H…π, C—H…S and π–π contacts as the greatest contributors to stabilization energy, while 3 contains ribbons of molecules formed by centrosymmetric dimers of two types, and 4 is characterized by layers with principal structural units comprising distorted six‐molecule rings. The intermolecular interactions in 14 are characterized in terms of their geometry, topology and energy, and the corresponding results are confirmed and visualized using Hirshfeld surface analysis.

中文翻译:

当溶剂变成反应物时:6-氨基硫代胞嘧啶衍生物的研究

研究表明,在碱性条件下将6-氨基硫代胞嘧啶溶解在普通溶剂(例如甲醇,二甲基亚砜和二氯甲烷)中可以提供具有6-氨基硫代胞嘧啶骨架的新化合物:2,2'-二硫代二酰基双(嘧啶-4,6-二胺) (1),C 8 H ^ 10 ñ 8 š 2,2,2' - [methanediylbis(硫)]双(嘧啶-4,6-二胺)(2),C 9 H ^ 12 ñ 8 š 2,2- [ (甲氧基甲基)硫烷基]嘧啶-4,6-二胺(3),C 6 H 10 N 4 OS和聚[(μ-4,6-二氨基嘧啶-2-磺胺基)钾(I)](4),[K(C 4 H 5 N 4 O 2 S)] n。尽管还观察到一些个别特征,但发现这些化合物的晶体结构受广泛的氢键网络的强烈影响。具体而言,1的特征是非常短的CH-H…N氢键,2的特征显然是弱且长的CH-H…π,C-H…S和π-π接触是稳定能量的最大贡献者,而3则包含色带由两种类型的中心对称二聚体形成的分子和4其特征是具有主要结构单元的层包括扭曲的六分子环。在分子间的相互作用1 - 4的特征在于在它们的几何形状,拓扑和能量方面,相应的结果证实和可视化使用Hirshfeld表面分析。
更新日期:2020-10-05
down
wechat
bug