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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Hirshfeld surface analysis of sulfameter (polymorph III), sulfameter dioxane monosolvate and sulfameter tetrahydrofuran monosolvate, all at 296?K
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Hirshfeld surface analysis of sulfameter (polymorph III), sulfameter dioxane monosolvate and sulfameter tetrahydrofuran monosolvate, all at 296?K

机译：磺化计（多晶型物III），磺化计二恶烷单溶剂化物和磺化计四氢呋喃单溶剂化物的Hirshfeld表面分析，均在296？K

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摘要

The ability of the antibacterial agent sulfameter (SMT) to form solvates is investigated. The X-ray crystal structures of sulfameter solvates have been determined to be conformational polymorphs. Both 1,4-dioxane and tetrahydrofuran form solvates with sulfameter in a 1:1 molar ratio. 4-Amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide (polymorph III), C11H12N4O3S, (1), has two molecules of sulfameter in the asymmetric unit cell. 4-Amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide 1,4-dioxane monosolvate, C11H12N4O3S·C4H8O2, (2), and 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide tetrahydrofuran monosolvate, C11H12N4O3S·C4H8O, (3), crystallize in the imide form. Hirshfeld surface analyses and fingerprint analyses were performed to study the nature of the interactions and their quantitative contributions towards the crystal packing. Finally, Hirshfeld surfaces, fingerprint plots and structural overlays were employed for a comparison of the two independent molecules in the asymmetric unit of (1), and also for a comparison of (2) and (3) in the monoclinic crystal system. A three-dimensional hydrogen-bonding network exists in all three structures, involving one of the sulfone O atoms and the aniline N atom. All three structures are stabilized by strong intermolecular N—H...N interactions. The tetrahydrofuran solvent molecule also takes part in forming significant intermolecular C—H...O interactions in the crystal structure of (3), contributing to the stability of the crystal packing.
机译：研究了抗菌剂磺计（SMT）形成溶剂化物的能力。磺计溶剂化物的X射线晶体结构已确定为构象多晶型物。 1,4-二恶烷和四氢呋喃均与磺化仪以1：1的摩尔比形成溶剂化物。 4-氨基-N-（5-甲氧基嘧啶-2-基）苯磺酰胺（多晶型物III）C11H12N4O3S（1）在不对称晶胞中具有两个磺胺分子。 4-氨基-N-（5-甲氧基嘧啶-2-基）苯磺酰胺1,4-二恶烷单溶剂化物，C11H12N4O3S·C4H8O2，（2）和4-氨基-N-（5-甲氧基嘧啶-2-基）苯磺酰胺四氢呋喃单溶剂化物（3），C 11 H 12 N 4 O 3 S·C 4 H 8 O，以酰亚胺形式结晶。进行了Hirshfeld表面分析和指纹分析，以研究相互作用的性质及其对晶体堆积的定量作用。最后，使用Hirshfeld表面，指纹图和结构覆盖图比较（1）非对称单元中的两个独立分子，以及比较单斜晶体系统中（2）和（3）。在所有三个结构中都存在一个三维氢键网络，涉及一个砜O原子和一个苯胺N原子。这三种结构均通过强烈的分子间NH-N相互作用而稳定。四氢呋喃溶剂分子还参与在（3）的晶体结构中形成显着的分子间CHH ... O相互作用，从而有助于晶体堆积的稳定性。

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