4-(Di-methyl-amino)-benzohydrazide

Steven P Kelley; Valeri V Mossine; Thomas P Mawhinney

doi:10.1107/S2414314620013103

4-(Di-methyl-amino)-benzohydrazide

IUCrdata. 2020 Oct 9;5(Pt 10):x201310. doi: 10.1107/S2414314620013103. eCollection 2020 Oct.

Authors

Steven P Kelley¹, Valeri V Mossine², Thomas P Mawhinney²

Affiliations

¹ Department of Chemistry, University of Missouri, Columbia, MO 65211, USA.
² Department of Biochemistry, University of Missouri, Columbia, MO 65211, USA.

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.

Keywords: DFT calculations; acyl hydrazide; crystal structure; hydrogen bonding; lattice energy.

Grants and funding

Funding for this research was provided by: National Institute of Food and Agriculture (award No. Hatch 1023929); University of Missouri, Agriculture Experiment Station Chemical Laboratories .