2-{2-[2-(4-氯苯基)-4-羟基-1-(5-甲基异恶唑-3-基)-5-氧代-2,5-二氢-1-吡咯-3-基]}-2-(4-甲氧基苯基)丁基乙酰胺甲醇单溶剂合物：单晶X射线衍射研究和 Hirshfeld表面分析
--Butyl-2-{2-[2-(4-chloro-phen-yl)-4-hy-droxy-1-(5-methyl-isoxazol-3-yl)-5-oxo-2,5-di-hydro-1-pyrrol-3-yl]--(4-meth-oxy-phen-yl)acetamido}-2-(4-meth-oxy-phen-yl)acetamide methanol monosolvate: single-crystal X-ray diffraction study and Hirshfeld surface analysis.
作者信息
Shyshkina Mariia O, Sakhno Yana I, Radchenko Oleksandr V, Shishkina Svitlana V, Desenko Sergey M, Chebanov Valentyn A
机构信息
Division of Chemistry of Functional Materials, State Scientific Institution "Institute for Single Crystals" of the National Academy of Sciences of Ukraine, 60 Nauky Ave., Kharkiv 61072, Ukraine.
Faculty of Chemistry, V.N. Karazin Kharkiv National University, 4 Svobody Sq., Kharkiv 61077, Ukraine.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Nov 2;77(Pt 12):1208-1212. doi: 10.1107/S2056989021011312. eCollection 2021 Dec 1.
The title compound, CHClNO·CHOH, which crystallizes as a methanol solvate, may possess biological activity, which is inherent for a natural peptide or protein. In the crystal, mol-ecules of the title compound form hydrogen-bonded tetra-mers with the solvate mol-ecules acting as bridges as a result of the O-H⋯O and N-H⋯O inter-molecular hydrogen bonds. Hirshfeld surface analysis was used to study the different types of inter-molecular inter-actions whose contributions are: H⋯H = 53.8%, O⋯H/H⋯O = 19.0%, C⋯H/H⋯C = 14.8%, Cl⋯H/H⋯Cl = 5.3%, N⋯H/H⋯N = 3.2%.
标题化合物CHClNO·CHOH以甲醇溶剂化物形式结晶，可能具有生物活性，这是天然肽或蛋白质所固有的。在晶体中，由于O-H⋯O和N-H⋯O分子间氢键的作用，标题化合物的分子与作为桥梁的溶剂化物分子形成氢键连接的四聚体。使用 Hirshfeld 表面分析来研究不同类型的分子间相互作用，其贡献分别为：H⋯H = 53.8%，O⋯H/H⋯O = 19.0%，C⋯H/H⋯C = 14.8%，Cl⋯H/H⋯Cl = 5.3%，N⋯H/H⋯N = 3.2%。
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