4-（苯氧基）苯基3,5-二甲基苯甲酸酯的合成与结构。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-08-01 Epub Date: 2026-08-12 DOI:10.1107/S2056989026007474

P. Roopadevi, G. N. Venkata Reddy, B. Bommalingaiah, H. C. Devarajegowda, B. S. Palakshamurthy

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引用次数: 0

摘要

在标题化合物C22H20O3中，中心和外围芳香环之间的二面角分别为83.47(2)和66.00(2)°，并且通过C-H⋯π相互作用巩固了填料。Hirshfeld表面分析表明，对二维指纹图谱的主要贡献来自H⋯H（51.1%）、C⋯H/H⋯C（32.7%）和H⋯O/O⋯H（14.3%）接触。能量框架计算表明，与其他能量组分相比，色散能对填料的贡献最大（-240 kJ mol-1）。

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Synthesis and structure of 4-(benzyloxy)phenyl 3,5-dimethylbenzoate

In the title compound, C₂₂H₂₀O₃, the dihedral angles between the central and peripheral aromatic rings are 83.47 (2) and 66.00 (2)° and the packing is consolidated by C—H⋯π interactions. Hirshfeld surface analysis indicates that the major contributions to the two-dimensional fingerprint plots arise from H⋯H (51.1%), C⋯H/H⋯C (32.7%), and H⋯O/O⋯H (14.3%) contacts. Energy framework calculations indicate that dispersion energy makes the largest contribution (–240 kJ mol⁻¹) to the packing compared to the other energy components.

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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.