2,2-二氯-3,3-二eth-氧-1-（4-氟苯基）丙烷-1-醇的合成、晶体结构和Hirshfeld表面分析。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI:10.1107/S2056989025002154

Saadet N. Guseynova , Aida I. Samigullina , Cemile Baydere Demir , Necmi Dege , Nayim Sepay , Ennio Zangrando , Khudayar I. Hasanov , Alebel N. Belay

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引用次数: 0

摘要

标题分子C13H17Cl2FO3在邻方阵空间群P212121中结晶，其中一个分子在不对称单元中结晶。分子骨架呈反构象，其C-C-C-C（Ph）扭转角为-174.97（18）°。这些物质是弱氢键，形成沿b轴方向拉长的聚合链。这种相互作用是通过羟基与对称相关物质的醚O原子实现的[O- h⋯O氢键距离为2.975 (2)Å]。在晶体结构中未检测到涉及氟苄基部分的π-堆积相互作用。Hirshfeld表面分析证实了O-H⋯O供体-受体相互作用，表明对表面接触最重要的贡献是H⋯H（47.0%）、Cl⋯H（19.5%）、C⋯H（12.1%）和F⋯H（10.7%）。

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Synthesis, crystal structure and Hirshfeld surface analysis of 2,2-dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-ol

We have isolated and structurally chracterized 2,2-dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-ol by simple hydrogenation of 2,2-dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-one. Hirshfeld surface analysis was performed.

The title molecule, C₁₃H₁₇Cl₂FO₃, crystallizes in the orthorhombic space group P2₁2₁2₁ with one molecule in the asymmetric unit. The skeleton of the molecule exhibits an anti conformation with a C—C—C—C(Ph) torsion angle of −174.97 (18)°. The species are weakly hydrogen bonded to form a polymeric chain elongated in the direction of the b axis. This interaction is realised by the hydroxyl group with an ether O atom of a symmetry-related species [O—H⋯O hydrogen-bond distance of 2.975 (2) Å]. No π-stacking interaction involving the fluorobenzyl moiety is detected in the crystal structure. Hirshfeld surface analysis, confirming the O—H⋯O donor–acceptor interactions, indicates that the most important contributions to the surface contacts are H⋯H (47.0%), Cl⋯H (19.5%), C⋯H (12.1%) and F⋯H (10.7%).

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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.