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4-(Di-methyl-amino)-benzohydrazide.

Steven P KelleyValeri V MossineThomas P Mawhinney
Published in: IUCrData (2020)
The title compound, C 9 H 13 N 3 O, crystallizes in the monoclinic space group C 2/ 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 .
Keyphrases
  • density functional theory
  • molecular dynamics simulations
  • molecular docking
  • molecular dynamics
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