2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities

[APA 7] Домасевич, К. В., Сенчик, Г. А., Пономарьова, В. В., Лисенко, А. Б., & Harald, K. (2024). 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities. Acta Crystallographica Section E Crystallographic Communications, 80(5), 439–445. https://doi.org/10.1107/S2056989024002809

[ДСТУ] 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities / К. В. Домасевич та ін. Acta Crystallographica Section E Crystallographic Communications. 2024. Т. 80, № 5. С. 439—445. DOI: 10.1107/S2056989024002809 (дата звернення: 25.07.2026).

In the structure of the title co-crystal, C3H3N3O2·C5H8N2, the components are linked by a set of directional O—H⋯N, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds to yield a two-dimensional mono-periodic arrangement. The structure propagates in the third dimension by extensive π–π stacking interactions of nearly parallel molecules of the two components, following an alternating sequence. The primary structure-defining interaction is very strong oxime-OH donor to pyrazole-N acceptor hydrogen bond [O⋯N = 2.587 (2) Å], while the significance of weaker hydrogen bonds and π–π stacking interactions is comparable. The distinct structural roles of different kinds of interactions agree with the results of a Hirshfeld surface analysis and calculated interaction energies. The title compound provides insights into co-crystals of active agrochemical molecules and features the rational integration in one structure of a fungicide, C3H3N3O2, and a second active component, C5H8N2, known for alleviation the toxic effects of fungicides on plants. The material appears to be well suited for practical uses, being non-volatile, air-stable, water-soluble, but neither hygroscopic nor efflorescent.

Ключові слова :

crystal structure 2-cyano-2- isonitrosoacetamide 3 4-dimethylpyrazole cocrystals hydrogen bonding

Галузі знань та спеціальності :

10 Природничі науки

Галузі науки і техніки (FOS) :

Природничі науки

Файл(и) :

Завантажити

Формат :

Adobe PDF

Розмір :

1.91 MB

Контрольна сума :

(MD5):b7353cb7762fad70d82ee23fed3084f8

Якщо не вказано інше, ця робота розповсюджується на умовах ліцензії Creative Commons Attribution 4.0 International