{"title":"1-(4-溴-苯基)-1H-1,2,3-三唑-4-基]甲基 2-(4-硝基-苯氧基)乙酸酯的合成、晶体结构和 Hirshfeld 表面分析。","authors":"Muminjon Hakimov , Shakhnoza Khozhimatova , Ilkhomjon Ortikov , Ibragimdjan Abdugafurov , Akmaljon Tojiboev","doi":"10.1107/S2056989024007436","DOIUrl":null,"url":null,"abstract":"<div><p>The title molecule has a twisted conformation and is connected with its neighbours by C—H⋯O and C—H⋯N hydrogen bonds, π–π and Br–π interactions.</p></div><div><p>The title compound, C<sub>17</sub>H<sub>13</sub>BrN<sub>4</sub>O<sub>5</sub>, was synthesized by a Cu<sub>2</sub>Br<sub>2</sub>-catalysed Meldal–Sharpless reaction between 4-nitrophenoxyacetic acid propargyl ether and <em>para</em>-bromophenylazide, and characterized by X-ray structure determination and <sup>1</sup>H NMR spectroscopy. The molecules, with a near-perpendicular orientation of the bromophenyl-triazole and nitrophenoxyacetate fragments, are connected into a three-dimensional network by intermolecular C—H⋯O and C—H⋯N hydrogen bonds (confirmed by Hirshfeld surface analysis), π–π and Br–π interactions.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 910-912"},"PeriodicalIF":0.5000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299749/pdf/","citationCount":"0","resultStr":"{\"title\":\"Synthesis, crystal structure and Hirshfeld surface analysis of [1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl 2-(4-nitrophenoxy)acetate\",\"authors\":\"Muminjon Hakimov , Shakhnoza Khozhimatova , Ilkhomjon Ortikov , Ibragimdjan Abdugafurov , Akmaljon Tojiboev\",\"doi\":\"10.1107/S2056989024007436\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The title molecule has a twisted conformation and is connected with its neighbours by C—H⋯O and C—H⋯N hydrogen bonds, π–π and Br–π interactions.</p></div><div><p>The title compound, C<sub>17</sub>H<sub>13</sub>BrN<sub>4</sub>O<sub>5</sub>, was synthesized by a Cu<sub>2</sub>Br<sub>2</sub>-catalysed Meldal–Sharpless reaction between 4-nitrophenoxyacetic acid propargyl ether and <em>para</em>-bromophenylazide, and characterized by X-ray structure determination and <sup>1</sup>H NMR spectroscopy. The molecules, with a near-perpendicular orientation of the bromophenyl-triazole and nitrophenoxyacetate fragments, are connected into a three-dimensional network by intermolecular C—H⋯O and C—H⋯N hydrogen bonds (confirmed by Hirshfeld surface analysis), π–π and Br–π interactions.</p></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 8\",\"pages\":\"Pages 910-912\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299749/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989024001713\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989024001713","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Synthesis, crystal structure and Hirshfeld surface analysis of [1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl 2-(4-nitrophenoxy)acetate
The title molecule has a twisted conformation and is connected with its neighbours by C—H⋯O and C—H⋯N hydrogen bonds, π–π and Br–π interactions.
The title compound, C17H13BrN4O5, was synthesized by a Cu2Br2-catalysed Meldal–Sharpless reaction between 4-nitrophenoxyacetic acid propargyl ether and para-bromophenylazide, and characterized by X-ray structure determination and 1H NMR spectroscopy. The molecules, with a near-perpendicular orientation of the bromophenyl-triazole and nitrophenoxyacetate fragments, are connected into a three-dimensional network by intermolecular C—H⋯O and C—H⋯N hydrogen bonds (confirmed by Hirshfeld surface analysis), π–π and Br–π interactions.
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.
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