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A high throughput screening method for the nano-crystallization of salts of organic cations†
Chemical Science ( IF 7.6 ) Pub Date : 2018-03-12 00:00:00 , DOI: 10.1039/c8sc00783g Philipp P. Nievergelt 1, 2, 3, 4 , Martin Babor 1, 2, 3, 4, 5 , Jan Čejka 5, 6, 7, 8 , Bernhard Spingler 1, 2, 3, 4
Chemical Science ( IF 7.6 ) Pub Date : 2018-03-12 00:00:00 , DOI: 10.1039/c8sc00783g Philipp P. Nievergelt 1, 2, 3, 4 , Martin Babor 1, 2, 3, 4, 5 , Jan Čejka 5, 6, 7, 8 , Bernhard Spingler 1, 2, 3, 4
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The generation of solid salts of organic molecules is important to the chemical and pharmaceutical industry. Commonly used salt screening methods consume a lot of resources. We employed a combination of ion exchange screening and vapour diffusion for crystallization. This technique is semi-automatic and requires just nanoliters of the solution of the analyte to be crystallized. This high throughput screening yielded single crystals of sufficient size and quality for single-crystal X-ray structure determination using an in-house X-ray diffractometer. The broad scope of our method has been shown by challenging it with 7 very different organic cations, whose aqueous solubilities vary by a factor of almost 1000. At least one crystal structure for 6 out of 7 tested cations was determined; 4 out of the successful 6 ones had never been crystallized before. Our method is extremely attractive for high throughput salt screening, especially for active pharmaceutical ingredients (APIs), as about 40% of all APIs are cationic salts. Additionally, our screening is a new and very promising procedure for the crystallization of salts of organic cations.
中文翻译：
用于有机阳离子盐纳米结晶的高通量筛选方法†
有机分子固体盐的产生对化学和制药工业很重要。常用的盐筛分方法消耗大量资源。我们采用了离子交换筛选和蒸汽扩散相结合的方法进行结晶。该技术是半自动的，只需要纳升的分析物溶液即可结晶。这种高通量筛选产生了足够的尺寸和质量的单晶，用于使用内部X射线衍射仪确定单晶X射线结构。通过用7种非常不同的有机阳离子对它进行挑战显示了我们方法的广泛范围，这些有机阳离子的水溶解度相差近1000倍。确定了7种测试阳离子中至少6种的晶体结构。成功的6个中有4个从未结晶过。我们的方法对于高通量盐筛选特别是对于活性药物成分（API）极具吸引力，因为所有API中约40％是阳离子盐。此外，我们的筛选是有机阳离子盐结晶的一种非常有希望的新方法。
更新日期：2018-03-12
中文翻译：
用于有机阳离子盐纳米结晶的高通量筛选方法†
有机分子固体盐的产生对化学和制药工业很重要。常用的盐筛分方法消耗大量资源。我们采用了离子交换筛选和蒸汽扩散相结合的方法进行结晶。该技术是半自动的，只需要纳升的分析物溶液即可结晶。这种高通量筛选产生了足够的尺寸和质量的单晶，用于使用内部X射线衍射仪确定单晶X射线结构。通过用7种非常不同的有机阳离子对它进行挑战显示了我们方法的广泛范围，这些有机阳离子的水溶解度相差近1000倍。确定了7种测试阳离子中至少6种的晶体结构。成功的6个中有4个从未结晶过。我们的方法对于高通量盐筛选特别是对于活性药物成分（API）极具吸引力，因为所有API中约40％是阳离子盐。此外，我们的筛选是有机阳离子盐结晶的一种非常有希望的新方法。
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