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Abstract
The title compound, C9H13N3O, crystallizes in the monoclinic space group C2/c and all non-hydrogen atoms are within 0.1 Å of the mol-ecular mean plane. In the crystal, the hydrogen-bonding pattern results in [001] chains built up from fused R 2 2(6) and R 2 2(10) rings; the former consists of N-H⋯N bonds and the latter N-H⋯O bonds. Electrostatic and dispersion forces are major contributors to the lattice energy, which was estimated by DFT calculations to be -215.7 kJ mol-1.
Highlights
The title compound, C9H13N3O, crystallizes in the monoclinic space group C2/c and all non-hydrogen atoms are within 0.1 Aof the molecular mean plane
Electrostatic and dispersion forces are major contributors to the lattice energy, which was estimated by DFT calculations to be À215.7 kJ molÀ1
In our search for inhibitors of bacterial virulence factors (Mossine et al, 2016, 2020), we turned our attention to the title compound, which can be viewed as a structural analogue of isoniazid (Andrade et al, 2008) and a potential precursor for pharmacologically active, iron-binding hydrazidehydrazones
Summary
There has been an interest in aroyl hydrazides because of their numerous applications, for instance, as synthetic precursors to a large number of potential antimicrobial (Popiołek, 2017) or anticancer (Kumar & Narasimhan, 2013) drugs, in addition to their own anti-tubercular activities (Sah & Peoples, 1954). In our search for inhibitors of bacterial virulence factors (Mossine et al, 2016, 2020), we turned our attention to the title compound, which can be viewed as a structural analogue of isoniazid (Andrade et al, 2008) and a potential precursor for pharmacologically active, iron-binding hydrazidehydrazones. The title compound crystallizes in the monoclinic space group C2/c, with eight molecules per unit cell. The spatial arrangement of the hydrazido group, as defined by the torsion angle H2—N2—N3—H3B = 119.3 (15), corresponds to the lowest energy conformation that has been calculated for acyl hydrazides (Centore et al, 2010)
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