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 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-23 eCollection 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

{"title":"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。","authors":"Gleb M Burkin, Selbi Annadurdyyeva, Alexandra G Kutasevich, Narmina A Guliyeva, Khudayar I Hasanov, Mehmet Akkurt, Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025004426","DOIUrl":null,"url":null,"abstract":"The mol-ecular conformation of the title compound, C29H22F3NO7S, is stable due to the intra-molecular C-H⋯O hydrogen bonds. The central seven-membered ring adopts a distorted chair form. In the 7-oxabi-cyclo-[2.2.1]hepta-2,5-diene unit, the five-membered rings adopt envelope conformations. In the crystal, the mol-ecules are linked by C-H⋯O and C-H⋯F inter-actions, forming sheets parallel to the (002) plane. Additionally, S-O⋯π and π-π inter-actions [centroid-to-centroid distance = 3.6159 (7) Å] connect the mol-ecules along the a-axis direction. van der Waals inter-actions between the mol-ecular sheets reinforce the mol-ecular packing. A Hirshfeld surface analysis was conducted to visualize the various inter-molecular inter-actions, indicating that the largest contribution to the surface contacts is from H⋯H inter-actions (37.3%), followed by O⋯H/H⋯O (24.1%), F⋯H/H⋯F (19.0%), and C⋯H/H⋯C (10.3%) inter-actions.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"543-548"},"PeriodicalIF":0.5000,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142415/pdf/","citationCount":"0","resultStr":"{\"title\":\"Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(tri-fluoro-meth-yl)phen-yl]sulfon-yl}-7,8-di-hydro-4H-4,6a-ep-oxy-benzo[b]naphtho-[1,8-de]azepine-5,6-di-carboxyl-ate.\",\"authors\":\"Gleb M Burkin, Selbi Annadurdyyeva, Alexandra G Kutasevich, Narmina A Guliyeva, Khudayar I Hasanov, Mehmet Akkurt, Gizachew Mulugeta Manahelohe\",\"doi\":\"10.1107/S2056989025004426\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The mol-ecular conformation of the title compound, C29H22F3NO7S, is stable due to the intra-molecular C-H⋯O hydrogen bonds. The central seven-membered ring adopts a distorted chair form. In the 7-oxabi-cyclo-[2.2.1]hepta-2,5-diene unit, the five-membered rings adopt envelope conformations. In the crystal, the mol-ecules are linked by C-H⋯O and C-H⋯F inter-actions, forming sheets parallel to the (002) plane. Additionally, S-O⋯π and π-π inter-actions [centroid-to-centroid distance = 3.6159 (7) Å] connect the mol-ecules along the a-axis direction. van der Waals inter-actions between the mol-ecular sheets reinforce the mol-ecular packing. A Hirshfeld surface analysis was conducted to visualize the various inter-molecular inter-actions, indicating that the largest contribution to the surface contacts is from H⋯H inter-actions (37.3%), followed by O⋯H/H⋯O (24.1%), F⋯H/H⋯F (19.0%), and C⋯H/H⋯C (10.3%) inter-actions.\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 Pt 6\",\"pages\":\"543-548\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2025-05-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142415/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/S2056989025004426\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/6/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2056989025004426","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/6/1 0:00:00","PubModel":"eCollection","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}

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。

查看原文本刊更多论文

Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(tri-fluoro-meth-yl)phen-yl]sulfon-yl}-7,8-di-hydro-4H-4,6a-ep-oxy-benzo[b]naphtho-[1,8-de]azepine-5,6-di-carboxyl-ate.

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

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.