54820-17-6Relevant academic research and scientific papers
Conformation and Bonding in Unsymmetrically 3,6-Disubstituted Dihydro-1,2,4,5-Tetrazine
Pilgram, Kurt H.,Gale, Laird H.,Skiles, Richard D.
, p. 643 - 647 (2007/10/02)
The molecular structure of the title compound, I, has been determined by single-crystal X-ray diffraction.The crystals are triclinic, space group P1.The analysis revealed that the dihydro-s-tetrazine molecule is in a slightly twisted boat conformation with the nitrogen atoms carrying the two hydrogens, N(2) and N(4), poinitng upward.All substituents on the dihydro-s-tetrazine ring exist in pseudo-equatorial configurations.Adjacent hydrogen and bulky groups (CF3 and p-Cl-C6H4) have cis-relationships.The p-chlorophenyl group is twisted with respect to the dihydro-s-tetrazine ring.The unit cell for I contains six molecules.Each dihydro-s-tetrazine ring participates in four intermolecular hydrogen bonds (N...H bond distance 2.23 to 2.41 Angstroem), two hydrogen bonds to each adjacent tetrazine ring in the same unit cell.
