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Synthesis, crystal structure and Hirshfeld surface analysis of ( E )-benzo[ d ][1,3]dioxole-5-carbaldehyde oxime.

Rengaraj RadhakrishnanNour El Hoda MustaphiNada Kheira SebbarJoel T MagueAravazhi Amalan Thiruvalluvar
Published in: Acta crystallographica. Section E, Crystallographic communications (2023)
The asymmetric unit of the title mol-ecule, C 8 H 7 NO 3 , consists of two mol-ecules differing slightly in conformation and in their inter-molecular inter-actions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in one mol-ecule and 0.31 (7)° in the other. In the crystal, the two mol-ecules are linked into dimers through pairwise O-H⋯N hydrogen bonds, with these units being formed into stacks by two different sets of aromatic π-stacking inter-actions. The stacks are connected by C-H⋯O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H⋯O/O⋯H (36.7%), H⋯H (32.2%) and C⋯H/H⋯C (12.7%).
Keyphrases
  • crystal structure
  • solid state
  • visible light
  • mass spectrometry
  • molecular dynamics simulations