Acta Crystallographica Section C

Crystal Structure Communications

Volume 63, Part 4 (April 2007)

organic compounds

 

4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one (metamitron) and 4-amino-6-methyl-3-phenyl-1,2,4-triazin-5(4H)-one (isometamitron)

J. Ludvík, J. Urban, J. Fábry and I. Císarová

Abstract: The title structures, both C₁₀H₁₀N₄O, are substitutional isomers. The N-N bond lengths are longer and the C=N bond lengths are shorter by ca 0.025 Å than the respective average values in the C=N-N=C group of asymmetric triazines; the assessed respective bond orders are 1.3 and 1.7. There are N-HO and N-HN hydrogen bonds in both structures, with 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one containing a rare bifurcated N-HN,N hydrogen bond. The structures differ in their molecular stacking and the hydrogen-bonding patterns.

Formula: C₁₀H₁₀N₄O

	Structure factor file (CIF format) (106.9 kbytes) [ doi:10.1107/S0108270107009596/gg3068Isup2.hkl ] Contains datablock I
	Structure factor file (CIF format) (103.7 kbytes) [ doi:10.1107/S0108270107009596/gg3068IIsup3.hkl ] Contains datablock II

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