Crystal structure and Hirshfeld surface analysis of 4-allyl-2-meth-oxy-6-nitro-phenol.

ABSTRACT: The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-meth-oxy-phenol) with a mixture of nitric acid and sulfuric acid, consists of three independent mol-ecules of similar geometry. Each mol-ecule displays an intra-molecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by inter-molecular C-H⋯O hydrogen bonds in addition to π-π stacking inter-actions between the aromatic rings [centroid-centroid distances = 3.6583 (17)-4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H⋯H (39.6%), O⋯H/H⋯O (37.7%), C⋯H/H⋯C (12.5%) and C⋯C (4%) are the most important contributors towards the crystal packing.

SUBMITTER: El Ghallab Y 

PROVIDER: S-EPMC7057379 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature