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

Nurlana D. Sadikhova , Mehmet Akkurt , Valeh M. Ismayilov , Niftali N. Yusubov , Khudayar I. Hasanov , Ajaya Bhattarai , X. Hao (Editor)
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Abstract

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 R 2 2(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.

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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。
标题分子 C18H26O4 由两个对称的半环组成,它们通过位于中心-C-C 键中点的反转中心而联系在一起。己烯环采用包络构象。在晶体中,分子结构通过 C-H⋯O 氢键与 R 2 2(8)环图案连接成二聚体,沿 b 轴方向形成人字形带状。根据 Hirshfeld 表面分析,H⋯H(68.2%)和 O⋯H/H⋯O(25.9%)相互作用对晶体堆积的贡献最大。使用 PLATON 中的 SQUEEZE 例程[Spek(2015 ▸ ). Acta Cryst. C71, 9-18]消除了一些无序溶剂对散射的贡献。溶剂贡献未计入所报告的分子量和密度。
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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来源期刊
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.
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