（3）-5-（4-氯苯基）-3-{[（4-氯苯基）甲酰胺基]亚氨基}-7-甲基-2,3,5-[1,3]噻唑并[3,2-a]嘧啶-6-羧酸乙酯的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of ethyl (3)-5-(4-chloro-phen-yl)-3-{[(4-chloro-phen-yl)formamido]-imino}-7-methyl-2,3,5-[1,3]thia-zolo[3,2-]pyrimidine-6-carboxyl-ate.
作者信息
Mohamed Shaaban K, Mague Joel T, Akkurt Mehmet, Alfayomy Abdallah M, Seri Sahar M Abou, Abdel-Raheem Shaban A A, Ul-Malik Mokhtar A Abd
机构信息
Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, England.
Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.
出版信息
Acta Crystallogr E Crystallogr Commun. 2022 Jul 26;78(Pt 8):846-850. doi: 10.1107/S205698902200603X. eCollection 2022 Aug 1.
In the title mol-ecule, CHClNOS, the thia-zole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the plane are formed by N-H⋯N, C-H⋯N and C-H⋯O hydrogen bonds together with π-π inter-actions between the formamido carbonyl groups and the thia-zole rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (30.9%), Cl⋯H/H⋯Cl (20.7%), C⋯H/H⋯C (16.8%) and O⋯H/H⋯O (11.4%) inter-actions.
在标题分子CHClNOS中，噻唑环是平面的，而与之稠合的嘧啶单元呈螺旋船构象。在晶体中，与平面平行的厚片由N-H⋯N、C-H⋯N和C-H⋯O氢键以及甲酰胺羰基与噻唑环之间的π-π相互作用形成。 Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自H⋯H（30.9%）、Cl⋯H/H⋯Cl（20.7%）、C⋯H/H⋯C（16.8%）和O⋯H/H⋯O（11.4%）相互作用。
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