Suppr超能文献

3-(1H-吲哚-3-基)-2-(2-硝基苯磺酰胺基)丙酸,含一种未知溶剂化物。

3-(1H-Indol-3-yl)-2-(2-nitro-benzene-sulfonamido)-propanoic acid including an unknown solvate.

作者信息

Khan Islam Ullah, Mubashar-Ur-Rehman Hafiz, Aziz Salman, Harrison William T A

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2019. doi: 10.1107/S1600536812023446. Epub 2012 Jun 13.

Abstract

In the title compound, C(17)H(15)N(3)O(6)S, which crystallized with highly disordered methanol and/or water solvent mol-ecules, the dihedral angle between the the indole and benzene ring systems is 5.3 (2)°, which allows for the formation of intra-molecular π-π stacking inter-actions [centroid-centroid separations = 3.641 (3) and 3.694 (3) Å] and an approximate overall U-shape for the mol-ecule. In the crystal, dimers linked by pairs of N(s)-H⋯O(c) (s = sulfonamide and c = carboxyl-ate) hydrogen bonds generate R(2) (2)(10) loops, whereas N(i)-H⋯π (i = indole) inter-actions lead to chains propagating in [100] or [010]. Together, these lead to a three-dimensional network in which the solvent voids are present as inter-secting (two-dimensional) systems of [100] and [010] channels. The title compound was found to contain a heavily disordered solvent mol-ecule, which could be methanol or water or a mixture of the two. Due to its uncertain nature and the unresolvable disorder, the data were processed with the SQUEEZE option in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155], which revealed 877.8 Å(3) of solvent-accessible volume per unit cell and 126 electron-units of scattering density or 109.7 Å(3) (16 electron units) per organic mol-ecule.. This was not included in the calculations of overall formula weight, density and absorption coefficient.

摘要

在标题化合物C(17)H(15)N(3)O(6)S中,其与高度无序的甲醇和/或水溶剂分子一起结晶,吲哚环和苯环系统之间的二面角为5.3 (2)°,这使得分子内形成π-π堆积相互作用[质心-质心间距 = 3.641 (3) 和 3.694 (3) Å],且分子整体呈近似U形。在晶体中,由N(s)-H⋯O(c)(s = 磺酰胺,c = 羧酸盐)氢键对连接的二聚体形成R(2) (2)(10)环,而N(i)-H⋯π(i = 吲哚)相互作用导致链沿[100]或[010]方向延伸。这些共同形成了一个三维网络,其中溶剂空隙以[100]和[010]通道的交叉(二维)系统形式存在。发现标题化合物含有一个严重无序的溶剂分子,可能是甲醇或水或两者的混合物。由于其性质不确定且无序无法解析,数据使用PLATON中的SQUEEZE选项进行处理[Spek (2009 ▶). Acta Cryst. D65, 148 - 155],结果显示每晶胞有877.8 Å(3)的溶剂可及体积以及126个电子单位的散射密度,即每个有机分子有109.7 Å(3)(16个电子单位)。这未包含在总式量、密度和吸收系数的计算中。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7fbd/3393288/54b28199c6d0/e-68-o2019-fig1.jpg

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验