N，N'-（2,2-二氯-3-氧-3-苯基丙烷-1,1-二基）二乙酰胺的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-09-01 DOI:10.1107/S205698902500670X

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

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引用次数: 0

摘要

标题分子C13H14Cl2N2O3的构象由分子内N-H⋯O， C-H⋯O和C-H⋯Cl相互作用维持，分别产生S(6)， S(5)和S(6)基序。在晶体中，分子间的N-H⋯O、C-H⋯O和C-H⋯Cl相互作用将分子连接起来，形成三维网络。此外，分子通过C-H⋯π相互作用连接，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%）。

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Crystal structure and Hirshfeld surface analysis of N,N′-(2,2-dichloro-3-oxo-3-phenylpropane-1,1-diyl)diacetamide

In the crystal, molecules are interconnected by intermolecular N—H⋯O, C—H⋯O, and C—H⋯Cl interactions establishing a three-dimensional network. Furthermore, the molecules form layers parallel to the (002) plane via C—H⋯π interactions.

The conformation of the title molecule, C₁₃H₁₄Cl₂N₂O₃, is maintained by intramolecular N—H⋯O, C—H⋯O, and C—H⋯Cl interactions, creating S(6), S(5), and S(6) motifs, respectively. In the crystal, intermolecular N—H⋯O, C—H⋯O, and C—H⋯Cl interactions connect the molecules, forming a three-dimensional network. Additionally, the molecules are linked by C—H⋯π interactions, forming layers parallel to the (002) plane. The most important interactions, 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%).

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.