6-Methyl-N-(2-methylphenyl)-3-phenyl-1,6-dihydro-1,2,4,5-tetrazine-1-carboxamide

In the title compound, C17H16N5O, the central tetrazine ring adopts an unsymmetrical boat conformation with the two C atoms as flagpoles. This compound can be considered as having homoaromaticity. The crystal structure is stabilized by intermolecular C—H⋯O interactions between a benzene H atom and the carbonyl O atom.

The formula of the title compound in the paper by Xu & Hu [Acta Cryst. (2008), E64, o1432] is corrected.
In the paper by Xu & Hu [Acta Cryst. (2008), E64, o1432], the chemical formula is corrected and the structure has been rerefined to include a missing H atom. The Crystal data, Data collection and Refinement sections are updated together with the hydrogen-bond data.
The Fig. 2 shows that intramolecular C-H···O hydrogen bonds form a pseudo-five-membered ring. The crystal packing ( Fig. 2) is stabilized by intermolecular C-H···O interactions between a benzene H atom and the O atom of carbonyl group, with a C6-H6···O i separation of 3.385 (3) Å (Table 1; symmetry code as in Fig. 2).

Special details
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.
Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > 2sigma(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.