The new solid forms screening of sulfamethazine was conducted in 16 kinds of different pure solvents. Four new sulfamethazine solvates were reported for the first time, and three crystal structures of solvates were successfully determined from single-crystal X-ray diffraction data. The results showed that sulfamethazine solvate formation directly depended on the solvents used in the experiments. The solvent properties were used to evaluate the effects of solvent on solvate formation. It was found that the H-bond acceptor ability of the solvent was the main factor that governed the solvate formation. The H-bonded motifs in the structures of solvates have been fully characterized. The results revealed that sulfamethazine solvate formation was mainly driven by molecular self-assembly through hydrogen bonding between solvent and solute molecules. Meanwhile, the crystal structures results also showed that the sulfamethazine molecule had flexible conformation. Furthermore, the principles of different sulfamethazine molecules packing in different crystal structures were discussed from the view of molecular intermolecular interactions and the molecular conformation.

中文翻译：

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氢键在磺胺二甲嘧啶溶剂化物分子自组装过程中的作用的见解。

在16种不同的纯溶剂中进行了新的磺胺二甲嘧啶固体形式的筛选。首次报道了四种新的磺胺二甲嘧啶溶剂化物，并从单晶X射线衍射数据成功确定了三种溶剂化物晶体结构。结果表明，磺胺二甲嘧啶溶剂化物的形成直接取决于实验中使用的溶剂。使用溶剂性质来评估溶剂对溶剂合物形成的影响。发现溶剂的H键受体能力是控制溶剂化物形成的主要因素。溶剂化物结构中的H键基序已得到充分表征。结果表明，磺胺二甲嘧啶溶剂化物的形成主要是由溶剂与溶质分子之间的氢键引起的分子自组装驱动的。同时，晶体结构结果还表明磺胺二甲嘧啶分子具有柔性构象。此外，从分子间相互作用和分子构象的角度讨论了不同磺胺二甲嘧啶分子堆积在不同晶体结构中的原理。