Title of article :
Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
Author/Authors :
Vusak,Vitomir PLIVA Croatia Ltd., Croatia , Vusak, Darko Department of Chemistry - Faculty of Science - University of Zagreb, Croatia , Molcanov, Kresimir Department of Physical Chemistry - Ruđer Bošković Institute, Croatia , Ernest, Mestrovic PLIVA Croatia Ltd., Croatia
Abstract :
The title compound, C8H7NO5, is planar with an r.m.s. deviation for all non-hydrogen atoms of 0.018 Å. An intramolecular O—H⋯O hydrogen bond involving the adjacent hydroxy and nitro groups forms an S(6) ring motif. In the crystal, molecules are linked by O—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by C—H⋯O hydrogen bonds, forming layers parallel to the bc plane. The layers are linked by a further C—H⋯O hydrogen bond, forming slabs, which are linked by C=O⋯π interactions, forming a three-dimensional supramolecular structure. Hirshfeld surface analysis was used to investigate intermolecular interactions in the solid state. The molecule was also characterized spectroscopically and its thermal stability investigated by differential scanning calorimetry and by thermogravimetric analysis.
Keywords :
crystal structure , entacapone , hydrogen bonding , Hirshfeld surface analysis
Journal title :
Acta Crystallographica Section E: Crystallographic Communications