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N-(6-甲基吡啶-2-基)均三甲苯磺酰胺与乙酸——是盐、共晶体还是两者皆有?

N-(6-Methylpyridin-2-yl)mesitylenesulfonamide and acetic acid--a salt, a cocrystal or both?

作者信息

Pan Fangfang, Kalf Irmgard, Englert Ulli

机构信息

Department of Chemistry, NanaoScience Center, University of Jyvaskyla, PO Box 35, 40014 Jyvaskyla, Finland.

Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany.

出版信息

Acta Crystallogr C Struct Chem. 2015 Aug;71(Pt 8):653-7. doi: 10.1107/S2053229615012826. Epub 2015 Jul 7.

Abstract

In the solid obtained from N-(6-methylpyridin-2-yl)mesitylenesulfonamide and acetic acid, the constituents interact via two N-H···O hydrogen bonds. The H atom situated in one of these short contacts is disordered over two positions: one of these positions is formally associated with an adduct of the neutral sulfonamide molecule and the neutral acetic acid molecule, and corresponds to a cocrystal, while the alternative site is associated with salt formation between a protonated sulfonamide molecule and deprotonated acetic acid molecule. Site-occupancy refinements and electron densities from difference Fourier maps suggest a trend with temperature, albeit of limited significance; the cocrystal is more relevant at 100 K, whereas the intensity data collected at room temperature match the description as cocrystal and salt equally well.

摘要

在由N-(6-甲基吡啶-2-基)均三甲苯磺酰胺和乙酸形成的固体中,各组分通过两个N-H···O氢键相互作用。处于这些短接触之一中的H原子在两个位置上无序分布:其中一个位置形式上与中性磺酰胺分子和中性乙酸分子的加合物相关联,对应于一种共晶体,而另一个位置则与质子化磺酰胺分子和去质子化乙酸分子之间的盐形成相关联。位点占有率精修和差示傅里叶图的电子密度表明随温度有一个趋势,尽管意义有限;共晶体在100 K时更相关,而在室温下收集的强度数据与共晶体和盐的描述同样匹配。

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