二甲基- 3-甲基-8-{[4-（三氟甲基）苯基]磺基}-7,8-二氢- 4h -4,6 -a -羟基-氧苯并[b]萘-[1,8-de]氮平-5,6-二羧酸酯的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-06-01 DOI:10.1107/S2056989025004426

Gleb M. Burkin , Selbi Annadurdyyeva , Alexandra G. Kutasevich , Narmina A. Guliyeva , Khudayar I. Hasanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe

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引用次数: 0

摘要

标题化合物C29H22F3NO7S的分子构象由于分子内的C-H⋯O氢键而稳定。中心的七元环采用扭曲的椅子形式。在7-oxabi-cyclo-[2.2.1]庚-2,5-二烯单元中，五元环采用包络构象。在晶体中，分子通过C-H⋯O和C-H⋯F相互作用连接，形成平行于（002）平面的薄片。此外，S-O π和π-π相互作用[质心到质心距离= 3.6159 (7)Å]沿a轴方向连接分子。分子片之间的范德华相互作用加强了分子的堆积。进行了Hirshfeld表面分析以可视化各种分子间相互作用，表明对表面接触的最大贡献是H⋯H相互作用（37.3%），其次是O⋯H/H⋯O (24.1%), F⋯H/H⋯F（19.0%）和C⋯H/H⋯C（10.3%）相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4H-4,6a-epoxybenzo[b]naphtho[1,8-de]azepine-5,6-dicarboxylate

In the crystal, molecules are linked by C—H⋯O interactions and C—H⋯F interactions to form sheets parallel to the (002) plane. In addition, S—O⋯π and π–π interactions link molecules along the a-axis direction. van der Waals interactions between molecular sheets consolidate the packing.

The molecular conformation of the title compound, C₂₉H₂₂F₃NO₇S, is stable due to the intramolecular C—H⋯O hydrogen bonds. The central seven-membered ring adopts a distorted chair form. In the 7-oxabicyclo[2.2.1]hepta-2,5-diene unit, the five-membered rings adopt envelope conformations. In the crystal, the molecules are linked by C—H⋯O and C—H⋯F interactions, forming sheets parallel to the (002) plane. Additionally, S—O⋯π and π–π interactions [centroid-to-centroid distance = 3.6159 (7) Å] connect the molecules along the a-axis direction. van der Waals interactions between the molecular sheets reinforce the molecular packing. A Hirshfeld surface analysis was conducted to visualize the various intermolecular interactions, indicating that the largest contribution to the surface contacts is from H⋯H interactions (37.3%), followed by O⋯H/H⋯O (24.1%), F⋯H/H⋯F (19.0%), and C⋯H/H⋯C (10.3%) interactions.

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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.