α,α'-(2,2-二氯-3-氧代-3-苯基丙烷-1,1-二亚基)二乙酰胺的晶体结构与 Hirshfeld 表面分析

Guseinov Firudin I, Huseynov Fatali E, Afanaseva Ksenia A, Ugrak Bogdan I, Glukhov Lev M, Samigullina Aida I, Akkurt Mehmet, Manahelohe Gizachew Mulugeta

Kosygin State University of Russia, 117997 Moscow, Russian Federation.

N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation.

Acta Crystallogr E Crystallogr Commun. 2025 Aug 5;81(Pt 9):788-791. doi: 10.1107/S205698902500670X. eCollection 2025 Sep 1.

The conformation of the title mol-ecule, CHClNO, is maintained by intra-molecular N-H⋯O, C-H⋯O, and C-H⋯Cl inter-actions, creating (6), (5), and (6) motifs, respectively. In the crystal, inter-molecular N-H⋯O, C-H⋯O, and C-H⋯Cl inter-actions connect the mol-ecules, forming a three-dimensional network. Additionally, the mol-ecules are linked by C-H⋯π inter-actions, forming layers parallel to the (002) plane. The most important inter-actions, according to Hirshfeld two-dimensional fingerprint plots, are H⋯H (35.0%), O⋯H/H⋯O (21.2%), Cl⋯H/H⋯Cl (20.7%), and C⋯H/H⋯C (17.1%).

标题分子CHClNO的构象通过分子内的N-H⋯O、C-H⋯O和C-H⋯Cl相互作用得以维持，分别形成了（6）、（5）和（6） motifs。在晶体中，分子间的N-H⋯O、C-H⋯O和C-H⋯Cl相互作用连接这些分子，形成三维网络。此外，分子通过C-H⋯π相互作用相连，形成平行于（002）平面的层。根据Hirshfeld二维指纹图谱，最重要的相互作用是H⋯H（35.0%）、O⋯H/H⋯O（21.2%）、Cl⋯H/H⋯Cl（20.7%）和C⋯H/H⋯C（17.1%）。