外消旋 2,2'-diisobut-oxy-1,1'-bi-naphthalene 的合成、非球形结构完善和 Hirshfeld 表面分析。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI:10.1107/S2056989024009101

Pénayori Marie-Aimée Coulibaly , Eric Ziki , Yvon Bibila Mayaya Bisseyou , Tchambaga Etienne Camara , Souleymane Coulibaly , Drissa Sissouma

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引用次数: 0

摘要

在外消旋标题化合物 C28H30O2 中，萘环系统的二面角为 68.59 (1)°，分子构象通过一对分子内 C-H⋯π 接触而得到巩固。晶体堆积的特点是弱的 C-H⋯π 接触和范德华力。对晶体结构进行的 Hirshfeld 表面分析表明，H⋯H（73.2%）和 C⋯H/H⋯C （21.2%）接触的贡献最大。

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Synthesis, non-spherical structure refinement and Hirshfeld surface analysis of racemic 2,2′-diisobutoxy-1,1′-binaphthalene

The structure of the title 1–1′-binaphthyl derivative was refined with non-spherical atomic form factors computed using the DFT method at the PBE0/def2-TZVP basis set level.

In the racemic title compound, C₂₈H₃₀O₂, the naphthyl ring systems subtend a dihedral angle of 68.59 (1)° and the molecular conformation is consolidated by a pair of intramolecular C—H⋯π contacts. The crystal packing features a weak C—H⋯π contact and van der Waals forces. A Hirshfeld surface analysis of the crystal structure reveals that the most significant contributions are from H⋯H (73.2%) and C⋯H/H⋯C (21.2%) contacts.

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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.