Abstract

A co-crystal of 2-aminobenzothiazol and 1-methylisatin (III) was synthesized and characterized by elemental analysis, Fourier-transform infrared spectroscopy, nuclear magnetic resonance, high resolution mass spectrometry and single crystal X-ray analysis. Compound III co-crystallizes in the triclinic space group P\(\bar {1}\), Z = 2. The crystal structure was solved by direct methods and refined by full-matrix least-squares procedures to a final R-value of 0.0717 for 1911 observed reflections. The crystal structure is stabilized by elaborate system of N–H⋅⋅⋅O, N–H⋅⋅⋅N, C–H⋅⋅⋅O hydrogen bonds and π⋅⋅⋅π interactions with the formation of supramolecular structures. Furthermore, 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for molecular interactions.

中文翻译：

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2-氨基苯并噻唑和1-甲基靛红共结晶的合成与表征

摘要

2-氨基苯并和1- methylisatin的共晶体（III）的合成和表征通过元素分析，傅里叶变换红外光谱，核磁共振，高分辨质谱和单晶X射线分析。化合物III在三斜晶空间群P \（\ bar {1} \）中共结晶，Z =2。采用直接方法求解晶体结构，并通过全矩阵最小二乘法将其精炼为最终R值为1911年的反射值为0.0717 。晶体结构通过精心设计的N–H⋅⋅⋅O，NH–H⋅⋅⋅N，C–H⋅⋅⋅O氢键和π⋅⋅⋅π相互作用与超分子结构的形成而稳定。此外，分析了3D Hirshfeld表面和相关的2D指纹图谱的分子相互作用。