Nurlana D. Sadikhova , Mehmet Akkurt , Valeh M. Ismayilov , Niftali N. Yusubov , Khudayar I. Hasanov , Ajaya Bhattarai , X. Hao (Editor)
{"title":"3,3'-[ethane-1,2-diylbis(-oxy)]bis-(5,5-di-methyl-cyclo-hex-2-en-1-one) 包括一种未知溶解物的晶体结构和 Hirshfeld 表面分析。","authors":"Nurlana D. Sadikhova , Mehmet Akkurt , Valeh M. Ismayilov , Niftali N. Yusubov , Khudayar I. Hasanov , Ajaya Bhattarai , X. Hao (Editor)","doi":"10.1107/S2056989024004286","DOIUrl":null,"url":null,"abstract":"<div><p>In the crystal, the molecules are connected into dimers by C—H⋯O hydrogen bonds with <figure><img></figure> (8) ring motifs, forming zigzag ribbons along the <em>b</em>-axis direction.</p></div><div><p>The title molecule, C<sub>18</sub>H<sub>26</sub>O<sub>4</sub>, consists of two symmetrical halves related by the inversion centre at the mid-point of the central –C—C– bond. The hexene ring adopts an envelope conformation. In the crystal, the molecules are connected into dimers by C—H⋯O hydrogen bonds with <em>R</em> <sup>2</sup> <sub>2</sub>(8) ring motifs, forming zigzag ribbons along the <em>b</em>-axis direction. According to a Hirshfeld surface analysis, H⋯H (68.2%) and O⋯H/H⋯O (25.9%) interactions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015<span>#</span>). <em>Acta Cryst</em>. C<strong>71</strong>, 9–18] in <em>PLATON</em>. The solvent contribution was not included in the reported molecular weight and density.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 615-619"},"PeriodicalIF":0.5000,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151306/pdf/","citationCount":"0","resultStr":"{\"title\":\"Crystal structure and Hirshfeld surface analysis of 3,3′-[ethane-1,2-diylbis(oxy)]bis(5,5-dimethylcyclohex-2-en-1-one) including an unknown solvate\",\"authors\":\"Nurlana D. Sadikhova , Mehmet Akkurt , Valeh M. Ismayilov , Niftali N. Yusubov , Khudayar I. Hasanov , Ajaya Bhattarai , X. Hao (Editor)\",\"doi\":\"10.1107/S2056989024004286\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the crystal, the molecules are connected into dimers by C—H⋯O hydrogen bonds with <figure><img></figure> (8) ring motifs, forming zigzag ribbons along the <em>b</em>-axis direction.</p></div><div><p>The title molecule, C<sub>18</sub>H<sub>26</sub>O<sub>4</sub>, consists of two symmetrical halves related by the inversion centre at the mid-point of the central –C—C– bond. The hexene ring adopts an envelope conformation. In the crystal, the molecules are connected into dimers by C—H⋯O hydrogen bonds with <em>R</em> <sup>2</sup> <sub>2</sub>(8) ring motifs, forming zigzag ribbons along the <em>b</em>-axis direction. According to a Hirshfeld surface analysis, H⋯H (68.2%) and O⋯H/H⋯O (25.9%) interactions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015<span>#</span>). <em>Acta Cryst</em>. C<strong>71</strong>, 9–18] in <em>PLATON</em>. The solvent contribution was not included in the reported molecular weight and density.</p></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 6\",\"pages\":\"Pages 615-619\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151306/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/S2056989024001300\",\"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/S2056989024001300","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Crystal structure and Hirshfeld surface analysis of 3,3′-[ethane-1,2-diylbis(oxy)]bis(5,5-dimethylcyclohex-2-en-1-one) including an unknown solvate
In the crystal, the molecules are connected into dimers by C—H⋯O hydrogen bonds with (8) ring motifs, forming zigzag ribbons along the b-axis direction.
The title molecule, C18H26O4, consists of two symmetrical halves related by the inversion centre at the mid-point of the central –C—C– bond. The hexene ring adopts an envelope conformation. In the crystal, the molecules are connected into dimers by C—H⋯O hydrogen bonds with R22(8) ring motifs, forming zigzag ribbons along the b-axis direction. According to a Hirshfeld surface analysis, H⋯H (68.2%) and O⋯H/H⋯O (25.9%) interactions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015#). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.
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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