(3a,4,10,10a)-2-(3,5-二甲基苯基)-4-羟基-10-甲基-1-氧代-2,3,3a,4,10,10a-六氢-1-[1]苯并呋喃并[2,3-b]异吲哚-10-羧酸二甲基甲酰胺单溶剂合物的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of (3a,4,10,10a)-2-(3,5-di-methyl-phen-yl)-4-hy-droxy-10-methyl-1-oxo-2,3,3a,4,10,10a-hexa-hydro-1-[1]benzofuro[2,3-]iso-indole-10-carb-oxy-lic acid di-methyl-formamide monosolvate.
作者信息
Yakovleva Elizaveta D, Salakhova Victoria I, Khrustalev Victor N, Nazarova Roya Z, Hasanov Khudayar I, Javadzade Tahir A, Akkurt Mehmet, Manahelohe Gizachew Mulugeta
机构信息
RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.
Zelinsky Institute of Organic Chemistry of RAS, 4, 7 Leninsky Prospect, 119991 Moscow, Russian Federation.
出版信息
Acta Crystallogr E Crystallogr Commun. 2025 Aug 7;81(Pt 9):816-820. doi: 10.1107/S2056989025006814. eCollection 2025 Sep 1.
The mol-ecular conformation of the title compound, CHNO·CHNO, is consolidated by intra-molecular C-H⋯O O-H⋯O hydrogen bonds, forming an (6) ring motif. In the crystal, the mol-ecules are connected by C-H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Furthermore, the mol-ecules form layers parallel to the (102) plane by C-H⋯π inter-actions. Important inter-molecular inter-actions highlighted by Hirshfeld surface analysis are H⋯H (54.7%), O⋯H/H⋯O (23.0%), and C⋯H/H⋯C (19.9%) contacts.
标题化合物CHNO·CHNO的分子构象通过分子内C-H⋯O和O-H⋯O氢键得以巩固，形成一个(6)环 motif。在晶体中，分子通过C-H⋯O氢键相连，形成平行于(101)平面的层。此外，分子通过C-H⋯π相互作用形成平行于(102)平面的层。Hirshfeld表面分析突出显示的重要分子间相互作用为H⋯H（54.7%）、O⋯H/H⋯O（23.0%）和C⋯H/H⋯C（19.9%）接触。
Zotero 插件