# Synthesis, crystal structure and Hirshfeld surface analysis of ethyl ()-2-cyano-3-[5-(4-ethyl-phen-yl)isoxazol-3-yl]prop-2-enoate.
> エチル(E)-2-シアノ-3-[5-(4-エチルフェニル)イソキサゾール-3-イル]プロプ-2-エノアートの合成・結晶構造およびHirshfeld表面解析


## Abstract

This study reports the synthesis and single-crystal X-ray structure of a 2-cyanoacrylate compound incorporating a 5-(4-ethylphenyl)isoxazol-3-yl substituent. The isoxazole and phenyl rings adopt a dihedral angle of 14.84(5)°, and the cyanoacrylate unit assumes an E configuration. Crystal packing analysis reveals the absence of conventional intermolecular hydrogen bonds or C–H···π contacts; instead, a π–π stacking interaction between parallel isoxazole rings is observed, with a centroid-to-centroid distance of 3.4932(9) Å and a slip angle of approximately 0.02°. Hirshfeld surface analysis quantifies the dominant packing contributions as H···H (43.9%), H···N/N···H (17.0%), H···O/O···H (13.9%), and C···C (10.1%) interactions.

## Bibliographic

- **Authors**: Kolesnik IA, Sanchez-Pimentel AP, Grigoriev MS, Hökelek T, Hasanov KI, Guliyeva NA, et al.
- **Journal**: Acta Crystallogr E Crystallogr Commun
- **Year**: 2025 (2025-09-01)
- **PMID**: [40918567](https://pubmed.ncbi.nlm.nih.gov/40918567/)
- **DOI**: [10.1107/S2056989025006875](https://doi.org/10.1107/S2056989025006875)
- **PMC**: [PMC12412699](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12412699/)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 40918567. https://h2-papers.org/en/papers/40918567
> **Source**: PubMed PMID [40918567](https://pubmed.ncbi.nlm.nih.gov/40918567/)