K. Patel, S. Karmakar, P. Chauhan, S. K. H. Shah, P. Prabhakaran
{"title":"弱C-H⋯O相互作用稳定晶体状态的(S)-叔丁基2-（5-氟-4-氧- 4h -苯并[d][1,3]恶嗪-2-基）吡咯烷-1-羧酸盐的超分子洞察和Hirshfeld表面分析","authors":"K. Patel, S. Karmakar, P. Chauhan, S. K. H. Shah, P. Prabhakaran","doi":"10.1134/S0022476625050142","DOIUrl":null,"url":null,"abstract":"<p>Heterocycles and fluorinated molecules are promising scaffolds in medicinal chemistry, and they show diverse biological activities. Here we report single crystal X-ray diffraction studies-based solid-state structure of the title compound. The molecule contains both fluorine and a heterocyclic benzoxazinone ring. The compound crystallizes in an orthorhombic crystal system with <i>a</i> = 11.8840(9) Ǻ, <i>b</i> = 13.6457(10) Ǻ, and <i>c</i> = 21.0597(17) Ǻ. It belongs to the chiral space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> having two molecules in the asymmetric unit. The molecules in the crystal lattices are packed through weak intermolecular C–H⋯O interactions. Based on Hirshfeld surface analysis, most of the non-covalent interactions are from O⋯H/H⋯O, C⋯H/H⋯C, and F⋯H/H⋯F contacts. The molecule may exhibit biological properties, and the studies are under consideration.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"1007 - 1013"},"PeriodicalIF":1.4000,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Supramolecular Insight and Hirshfeld Surface Analysis of (S)-tert-Butyl 2-(5-fluoro-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)Pyrrolidine-1-Carboxylate in the Crystal State Stabilized by Weak C–H⋯O Interactions\",\"authors\":\"K. Patel, S. Karmakar, P. Chauhan, S. K. H. Shah, P. Prabhakaran\",\"doi\":\"10.1134/S0022476625050142\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Heterocycles and fluorinated molecules are promising scaffolds in medicinal chemistry, and they show diverse biological activities. Here we report single crystal X-ray diffraction studies-based solid-state structure of the title compound. The molecule contains both fluorine and a heterocyclic benzoxazinone ring. The compound crystallizes in an orthorhombic crystal system with <i>a</i> = 11.8840(9) Ǻ, <i>b</i> = 13.6457(10) Ǻ, and <i>c</i> = 21.0597(17) Ǻ. It belongs to the chiral space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> having two molecules in the asymmetric unit. The molecules in the crystal lattices are packed through weak intermolecular C–H⋯O interactions. Based on Hirshfeld surface analysis, most of the non-covalent interactions are from O⋯H/H⋯O, C⋯H/H⋯C, and F⋯H/H⋯F contacts. The molecule may exhibit biological properties, and the studies are under consideration.</p>\",\"PeriodicalId\":668,\"journal\":{\"name\":\"Journal of Structural Chemistry\",\"volume\":\"66 5\",\"pages\":\"1007 - 1013\"},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2025-06-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0022476625050142\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0022476625050142","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
摘要
杂环化合物和氟化分子具有丰富的生物活性，在药物化学领域具有广阔的应用前景。在这里，我们报告了基于单晶x射线衍射研究的标题化合物的固态结构。该分子含有氟和杂环苯并恶嗪酮环。化合物结晶为正交晶系，a = 11.8840(9) Ǻ， b = 13.6457（10） Ǻ， c = 21.0597（17） Ǻ。它属于手性空间群P212121，在不对称单元中有两个分子。晶格中的分子通过弱的分子间C-H⋯O相互作用被包裹。基于Hirshfeld表面分析，大多数非共价相互作用是O⋯H/H⋯O， C⋯H/H⋯C和F⋯H/H⋯F的接触。这种分子可能表现出生物学特性，目前正在研究中。
Supramolecular Insight and Hirshfeld Surface Analysis of (S)-tert-Butyl 2-(5-fluoro-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)Pyrrolidine-1-Carboxylate in the Crystal State Stabilized by Weak C–H⋯O Interactions
Heterocycles and fluorinated molecules are promising scaffolds in medicinal chemistry, and they show diverse biological activities. Here we report single crystal X-ray diffraction studies-based solid-state structure of the title compound. The molecule contains both fluorine and a heterocyclic benzoxazinone ring. The compound crystallizes in an orthorhombic crystal system with a = 11.8840(9) Ǻ, b = 13.6457(10) Ǻ, and c = 21.0597(17) Ǻ. It belongs to the chiral space group P212121 having two molecules in the asymmetric unit. The molecules in the crystal lattices are packed through weak intermolecular C–H⋯O interactions. Based on Hirshfeld surface analysis, most of the non-covalent interactions are from O⋯H/H⋯O, C⋯H/H⋯C, and F⋯H/H⋯F contacts. The molecule may exhibit biological properties, and the studies are under consideration.
期刊介绍：
Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.
![Supramolecular Insight and Hirshfeld Surface Analysis of (S)-tert-Butyl 2-(5-fluoro-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)Pyrrolidine-1-Carboxylate in the Crystal State Stabilized by Weak C–H⋯O Interactions](https://img.booksci.cn/booksciimg/2025-6/106317083121791403543.jpg)
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
