Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 7 (July 2013)


organic compounds



su2603 scheme

Acta Cryst. (2013). E69, o1028    [ doi:10.1107/S1600536813014700 ]

5-[(1R,2R,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1H-tetrazole

J. W. Bats, P. Schell and J. W. Engels

Abstract: The title compound, C12H20N4O, undergoes a phase transition on cooling. The room-temperature structure is tetragonal (P43212, Z' = 1), with the methoxybornyl group being extremely disordered. Below 213 K the structure is orthorhombic (P212121, Z' = 2), with ordered molecules. The two independent molecules (A and B) have very similar conformations; significant differences only occur for the torsion angles about the Cbornyl-Ctetrazole bonds. The independent molecules are approximately related by the pseudo-symmetry relation: xB = -1/4 + yA, yB = 3/4 - xA and zB = 1/4 + zA. In the crystal, molecules are connected by N-H...N hydrogen bonds between the tetrazole groups, forming a pseudo-43 helix parallel to the c-axis direction. The crystal studied was a merohedral twin with a refined twin fraction value of 0.231 (2).


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