Using small molecule crystal structure data to obtain information about sulfonamide conformation
Using small molecule crystal structure data to obtain information about sulfonamide conformation
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DOI：
10.1107/s0108768107065895
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发表时间：
2008-02-01
期刊：
影响因子：
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通讯作者：
Wilson, Chick C.
中科院分区：
文献类型：
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作者：
Parkin, Andrew;Collins, Anna;Wilson, Chick C.
了解磺酰胺基团所采用的构象对于了解磺胺药物对身体的作用方式至关重要。这些固态构象的相对能量是使用聚类分析从剑桥结构数据库 (CSD) 中估计出来的，并用于证实早期的发现，即许多高级从头计算不能重现观察到的固态结构。这些构象研究已扩展到相邻的扭转角，并且已表明磺酰胺基团显着影响所采用的形式。观察到的固态形式的相对能量已使用 CSD 中提供的数据进行了估计。
Understanding the conformations adopted by the sulfonamide group is essential to the understanding of the way that sulfa drugs act upon the body. The relative energies of these conformations in the solid state are estimated from the Cambridge Structural Database (CSD) using cluster analysis, and are used to confirm earlier findings that many high-level ab initio calculations do not reproduce the observed solid-state structure. These conformational studies have been extended to the adjacent torsion angles, and it has been shown that the sulfonamide group significantly affects the form adopted. The relative energies of the observed forms in the solid state have been estimated using data available in the CSD.