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多态ROYalty:通过高通量结晶发现的第14个ROY多态

Jake Weatherston¹, Michael R Probert¹, Michael J Hall¹

¹Chemistry, School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.

Journal of the American Chemical Society

|March 25, 2025

概括

高通量封装纳米滴结晶 (ENaCt) 快速探索多态分子的固态景观. 这种方法发现了ROY的新晶体形式,这是最多态的小分子,包括一种新型多态分子 (O22).

科学领域:

固态化学
材料科学
晶体学

背景情况:

多态性,一种物质以多种晶体形式存在的能力,显著影响材料和制药性质.
用传统的结晶方法来描述多态分子的完整固态景观是具有挑战性的.
详尽的实验查对于理解多态生物的行为和特性至关重要.

研究的目的:

评估高通量封装纳米滴结晶 (ENaCt) 的有效性,以探索高度多态化合物的固态环境.
研究已知最多态的小分子5-甲基-2--2-氨基) 硫-3-碳 (ROY) 的结晶行为.
为了确定ROY的新晶体形式和酸盐.

主要方法:

使用高通量封装纳米滴结晶 (ENaCt) 在320个条件下进行了1536次实验.
应用ENaCt来研究5-甲基-2-((2-氨基) 硫-3-碳烯 (ROY) 的多态性.
使用X射线衍射分析来确定晶体结构.

主要成果:

ENaCt成功地产生了所有六种已知的ROY可溶解多态的单晶 (Y,R,YN,ON,ORP,R18).
发现了两种以前无法获得的多态 (Y04,Y19) 和一个新的多态 (O22) 的ROY.
通过现场氧化确定了第一个ROY酸盐 (ROY·甲基乙烯酸盐) 和一种新的ROY二聚物.

结论:

ENaCt是一个强大的工具,用于快速有效地探索多态分子的固态景观.
这项研究证实了ROY作为最多态的小分子的地位,现在是四度形态的,发现了O22.
ENaCt有助于发现新的晶体形式,溶酸盐和分子结合,促进材料和药物开发.

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