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Synthesis, Infrared and Molecular Structure of Adamantane-1-Ammonium Picrate Monohydrate: A Derivative of the Antiviral Symmetrel
Crystallography Reports ( IF 0.7 ) Pub Date : 2020-11-20 , DOI: 10.1134/s1063774520060231
F. M. Niquini , A. L. S. Moura , P. H. Machado , K. M. Oliveira , R. S. Correa

Abstract

The synthesis, infrared, and crystal structure investigations of adamantane-1-ammonium picrate monohydrate, (C10H21N)(C6H2N3O7) ⋅ H2O, were performed. The title compound crystallizes in the space group P21/n with the monoclinic unit cell parameters: a = 12.7211(9) Å, b = 6.8233(4) Å, c = 21.4130(14) Å and β = 105.950(7)°, V = 1787.1(2) Å3, Z = 4. The asymmetric unit of the studied compound consists of one Adamantane-1-ammonium cation, one water and one picrate anion with two disordered nitro groups. The molecules are connected by strong H-bonds. As can be seen, the ionic pair is linked through two bifurcate N–H⋅⋅⋅O hydrogen bonds, identified as N1–H1A⋅⋅⋅O1 and N1–H1A⋅⋅⋅O2, to form a dimer. Also, water molecule acts bridging two picrate molecules connected by O1w–H1w⋅⋅⋅O1 and O1w–H2w⋅⋅⋅O4. These interactions form an infinite chain extended along the [101] direction. Finally, the main intermolecular contacts were analyzed based on Hirshfeld surfaces and their fingerprint plot.



中文翻译:

金刚烷-1-铵苦味酸一水合物的合成,红外光谱和分子结构:抗病毒对称衍生物。

摘要

进行了金刚烷-1-苦味酸铵单水合物(C 10 H 21 N)(C 6 H 2 N 3 O 7)⋅H 2 O的合成,红外和晶体结构研究。标题化合物在单斜晶胞参数为P 2 1 / n的空间群中结晶:a = 12.7211(9)Å,b = 6.8233(4)Å,c = 21.4130(14)Å和β= 105.950(7) °,V = 1787.1(2)埃3ž= 4。所研究化合物的不对称单元由一种金刚烷-1-铵阳离子,一种水和一种具有两个无序硝基的苦味酸根阴离子组成。分子之间通过牢固的H键相连。可以看出,离子对通过两个分叉的N–H···O氢键连接,形成N1-H1A···O1和N1-H1A···O2,形成二聚体。同样,水分子起到桥接两个由O1w–H1w⋅⋅⋅O1和O1w–H2w⋅⋅⋅O4连接的苦味酸分子的作用。这些相互作用形成了沿[101]方向延伸的无限链。最后,基于Hirshfeld表面及其指纹图谱分析了主要的分子间接触。

更新日期:2020-11-21
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