Crystal structure of N-(2-methoxyphenyl)-3,6-diphenyl-1,4- dihydro-1,2,4,5-tetrazine-1-carbonamide by Guo-Wu Rao and Wei-Xiao Hu

Crystal Research and Technology

Cryst. Res. Technol. 41, 103 (2006) - Abstract -

Crystal structure of N-(2-methoxyphenyl)-3,6-diphenyl-1,4- dihydro-1,2,4,5-tetrazine-1-carbonamide

Guo-Wu Rao and Wei-Xiao Hu

Institute of Pharmaceutical Engineering, Zhejiang University of Technology, Hangzhou, 310014, P. R. China

Keywords	1,2,4,5-tetrazine, crystal structure, boat conformation, homoaromatic
PACS	61.66.Hq
DOI	10.1002/crat.200310538

The title compound, C₂₂H₁₉N₅O₂, was prepared and its structure was determined by X-ray diffraction [CCDC 216074]. The compound crystallizes from ethanol in the orthorhombic system, space group P2₁2₁2₁, with unit cell parameters: a=10.048(1) Å, b= 13.935 (2) Å, c =14.607(2) Å, Z=4, and V=2045.3(5) Å³. The crystal structure was solved by direct methods and refined by full-matrix least-squares to a final R-value of 0.0516 with 3621 unique reflections. The central six-membered ring of the compound has a boat conformation and is not homoaromatic, in which adjacent atoms N1 and N4 deviate from the plane of the ring by 0.4546(33) Å and 0.3786(33) Å, respectively.

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