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Assemblies of Sulfathiazole- and Sulfamethazine-Derived Thiourea: Polymorphs, Solvates, and Fluoride Detection
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2024-02-26 , DOI: 10.1021/acs.cgd.3c01137
Jitendra Nath 1 , Jubaraj B. Baruah 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2024-02-26 , DOI: 10.1021/acs.cgd.3c01137
Jitendra Nath 1 , Jubaraj B. Baruah 1
Affiliation
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Hydrogen-bonded assemblies of a series of thiourea derivatives of sulfa-drugs, 4-(3-arylthioureido)-N-(thiazol-2(3H)-ylidene) benzenesulfonamide (aryl = phenyl, 4-methoxyphenyl, 4-nitrophenyl, 2,3- or 2,4- or 3,4-dichlorophenyl), and their polymorphs and solvates were investigated. All forms of the 4-(3-arylthioureido)-N-(thiazol-2(3H)-ylidene)benzenesulfonamides studied here, other than a dimethyl sulfoxide (1:2) solvate, had homodimeric hydrogen-bonded units. The 4-(3-phenylthioureido)-N-(thiazol-2(3H)-ylidene)benzenesulfonamide provided two polymorphs, one having a hairpinlike structure and other a stretched structure. The projections of the −SO2– groups in the respective homodimer as well as the orientations of the thiourea part of the polymorphs were different. In the respective self-assembly, 2,3- or 2,4- or 3,4-dichlorophenylthiourea derivatives of sulfathiazole (positional isomers), the types of chlorine-chlorine interactions were dependent on the position of chloro groups on the phenyl ring. The theoretically calculated energy of the homodimers of the positional isomers had showed a predictable trend in the melting point in the respective series. The dimethylformamide hydrate as well as the dimethylacetamide solvate of N-(4,6-dimethylpyrimidin-2(1H)-ylidene)-4-(3-(4-nitrophenyl)thioureido)benzenesulfonamide had similar unit cell dimensions. This fact shows that the water molecule in the former case had compensated the space in the lattice required for an additional methyl group present in the dimethylacetamide than the dimethylformamide to achieve tight packing. The 4-nitrophenylthiourea derived compounds could selectively detect fluoride ions by visual means.
中文翻译：
磺胺噻唑和磺胺二甲嗪衍生的硫脲的组装：多晶型物、溶剂化物和氟化物检测
磺胺类药物的一系列硫脲衍生物的氢键组装体，4-(3-芳基硫脲基)-N- (噻唑-2(3H ) -亚基)苯磺酰胺(芳基=苯基、4-甲氧基苯基、4-硝基苯基、 2,3-或2,4-或3,4-二氯苯基）及其多晶型物和溶剂化物进行了研究。这里研究的所有形式的 4-(3-芳基硫脲基)-N- (噻唑-2(3H ) -亚基)苯磺酰胺，除了二甲亚砜 (1:2) 溶剂化物外，都具有同二聚氢键单元。4-(3-苯基硫脲基)-N- (噻唑-2(3H ) -亚基)苯磺酰胺提供两种多晶型物，一种具有发夹状结构，另一种具有拉伸结构。各个同型二聚体中-SO 2 - 基团的投影以及多晶型物的硫脲部分的方向是不同的。在磺胺噻唑的2,3-或2,4-或3,4-二氯苯基硫脲衍生物（位置异构体）各自的自组装中，氯-氯相互作用的类型取决于苯环上氯基团的位置。理论上计算的位置异构体同型二聚体的能量显示出各自系列中熔点的可预测趋势。二甲基甲酰胺水合物以及N- (4,6-二甲基嘧啶-2(1H ) -亚基)-4-(3-(4-硝基苯基)硫脲基)苯磺酰胺的二甲基乙酰胺溶剂化物具有相似的晶胞尺寸。这一事实表明，前一种情况中的水分子已经补偿了二甲基乙酰胺中比二甲基甲酰胺中存在额外的甲基所需的晶格空间，以实现紧密堆积。4-硝基苯基硫脲衍生的化合物可以通过视觉手段选择性地检测氟离子。
更新日期：2024-02-26
中文翻译：
磺胺噻唑和磺胺二甲嗪衍生的硫脲的组装：多晶型物、溶剂化物和氟化物检测
磺胺类药物的一系列硫脲衍生物的氢键组装体，4-(3-芳基硫脲基)-N- (噻唑-2(3H ) -亚基)苯磺酰胺(芳基=苯基、4-甲氧基苯基、4-硝基苯基、 2,3-或2,4-或3,4-二氯苯基）及其多晶型物和溶剂化物进行了研究。这里研究的所有形式的 4-(3-芳基硫脲基)-N- (噻唑-2(3H ) -亚基)苯磺酰胺，除了二甲亚砜 (1:2) 溶剂化物外，都具有同二聚氢键单元。4-(3-苯基硫脲基)-N- (噻唑-2(3H ) -亚基)苯磺酰胺提供两种多晶型物，一种具有发夹状结构，另一种具有拉伸结构。各个同型二聚体中-SO 2 - 基团的投影以及多晶型物的硫脲部分的方向是不同的。在磺胺噻唑的2,3-或2,4-或3,4-二氯苯基硫脲衍生物（位置异构体）各自的自组装中，氯-氯相互作用的类型取决于苯环上氯基团的位置。理论上计算的位置异构体同型二聚体的能量显示出各自系列中熔点的可预测趋势。二甲基甲酰胺水合物以及N- (4,6-二甲基嘧啶-2(1H ) -亚基)-4-(3-(4-硝基苯基)硫脲基)苯磺酰胺的二甲基乙酰胺溶剂化物具有相似的晶胞尺寸。这一事实表明，前一种情况中的水分子已经补偿了二甲基乙酰胺中比二甲基甲酰胺中存在额外的甲基所需的晶格空间，以实现紧密堆积。4-硝基苯基硫脲衍生的化合物可以通过视觉手段选择性地检测氟离子。
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