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N-Ethyl-6-ethyl­amino-4-oxo-1,3,5-triazin-2-aminium chloride (Oxysimazine·HCl)

In the title molecular salt, C(7)H(14)N(5)O(+)·Cl(−) (the HCl salt of the oxo derivative of the triazine herbicide simazine), the cation and anion are linked by N—H⋯Cl hydrogen bonds. The chloride ion is also involved in a close electrostatic inter­action with an inversion-related triazine ring [Cl⋯...

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Detalles Bibliográficos
Autores principales: Brown, J. Emery, Baughman, Russell G.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983388/
https://www.ncbi.nlm.nih.gov/pubmed/21587482
http://dx.doi.org/10.1107/S1600536810033775
Descripción
Sumario:In the title molecular salt, C(7)H(14)N(5)O(+)·Cl(−) (the HCl salt of the oxo derivative of the triazine herbicide simazine), the cation and anion are linked by N—H⋯Cl hydrogen bonds. The chloride ion is also involved in a close electrostatic inter­action with an inversion-related triazine ring [Cl⋯centroid distance = 3.201 (1) Å]. A π–π inter­action having a centroid⋯centroid distance of 3.456 (2) Å exists between pairs of rings via another inversion relation. The triazine ring and adjacent non-H atoms are essentially planar (r.m.s. deviation = 0.042 Å), while both methyl groups are approximately perpendicular and on the same side of the plane [torsion angles = 79.3 (3) and −84.6 (3)°]. Upon exposure to X-rays for about two days, the color of the title compound changed from colorless to a pale yellow-orange with no apparent affect on the structure as evidenced by no significant change in the intensities of the standard reflections.