Abstract
The title compound (C7N2H10, HC1, 1/2H2O) crystallizes in the space groupC2/c with cell parameters:a=11.651(9),b=16.309(1),c=9.167(1)Å,β=94.95(3)°,Z=8, withd=1.287 g cm−3. One of the chlorine atoms lies on a twofold axis, the second and the oxygen atom of the water molecule have disordered positions. Intermolecular interactions through hydrogen bonds are established between nitrogen atoms of the pyrazole ring and chlorine atoms or the water molecule. In this way, chains of ‘molecules’ are built; these chains, through van der Waals interactions, form layers which are stacked in the a direction. The1H,13C, and15N NMR (this last using the double labelled compound) have been recorded in solution and the13C NMR spectrum also in the solid state (CP/MAS technique). The NMR parameters (δ andJ's) thus obtained are discussed using the molecular structure.
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Perrin, M., Thozet, A., Lecocq, S. et al. The molecular structure of 3(5)-methyl-4,5(3)-trimethylenepyrazole hydrochloride and its13C and15N NMR spectroscopy. Journal of Crystallographic and Spectroscopic Research 23, 961–965 (1993). https://doi.org/10.1007/BF01185544
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DOI: https://doi.org/10.1007/BF01185544