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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⋯...
Autores principales: | , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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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 |
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. |
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