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

ABSTRACT: 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 inter-action with an inversion-related triazine ring [Cl?centroid distance = 3.201?(1)?Å]. A ?-? inter-action 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.

SUBMITTER: Brown JE 

PROVIDER: S-EPMC2983388 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature