Sangavi Marimuthu, Mohana Marimuthu, McMillen Colin D
Department of Chemistry, Thanthai Periyar Government Arts and Science College, Tiruchirappalli 620 023 (Affiliated to Bharathidasan University, Tiruchirappalli 620 024, Tamil Nadu, India), Tamil Nadu, India.
Department of Chemistry, Periyar Maniammai Institute of Science & Technology (Deemed to be University), Thanjavur 613 403, Tamil Nadu, India.
Acta Crystallogr C Struct Chem. 2025 Aug 1;81(Pt 8):467-473. doi: 10.1107/S2053229625006163. Epub 2025 Jul 17.
The hydrated salt 2-aminothiazolium 3,5-dinitrobenzoate monohydrate, CHNS·CHNO·HO, was synthesized and its structure characterized with single-crystal X-ray diffraction and Hirshfeld surface analysis. In the crystal structure, proton transfer from the carboxylic acid group of the 3,5-dinitrobenzoic acid (DNBA) molecule to the thiazole N atom of the 2-aminothiazole (AT) molecule results in salt formation. The protonation is supported by a widened C-N(H)-C ring bond angle. The primary supramolecular synthon is a heterodimeric R(8) ring motif formed via N-H...O hydrogen bonds. The lattice water molecules play a key role in assembling tetrameric [R(9)] and hexameric [R(17)] motifs through N-H...O, OW-HW...O, OW-HW...OW and C-H...OW interactions. These units propagate into hydrogen-bonded chains along the b axis via water-water interactions, which are further linked through C-H...O contacts to generate a 3D network incorporating a large R(40) ring motif. The crystal structure is further stabilized by carbonyl-π interactions. Hirshfeld surface analysis reveals prominent red spots in the d mapping, indicating strong O-H...O and N-H...O contacts. 2D fingerprint plots confirm the dominance of O...H/H...O interactions, supporting their important role in the cohesion and stability of the crystal structure.
合成了水合盐2-氨基噻唑鎓3,5-二硝基苯甲酸盐一水合物（CHNS·CHNO·HO），并通过单晶X射线衍射和 Hirshfeld表面分析对其结构进行了表征。在晶体结构中，3,5-二硝基苯甲酸（DNBA）分子的羧酸基团向2-氨基噻唑（AT）分子的噻唑N原子发生质子转移，从而形成盐。质子化作用通过变宽的C-N(H)-C环键角得到证实。主要的超分子合成子是通过N-H...O氢键形成的异二聚体R(8)环基序。晶格水分子通过N-H...O、OW-HW...O、OW-HW...OW和C-H...OW相互作用在组装四聚体[R(9)]和六聚体[R(17)]基序中起关键作用。这些单元通过水-水相互作用沿b轴延伸成氢键链，通过C-H...O接触进一步连接，形成包含大R(40)环基序的三维网络。晶体结构通过羰基-π相互作用进一步稳定。Hirshfeld表面分析显示d映射中有明显的红色斑点，表明存在强O-H...O和N-H...O接触。二维指纹图谱证实了O...H/H...O相互作用的主导地位，支持了它们在晶体结构凝聚和稳定性中的重要作用。
