Crystal structure, Hirshfeld surface, Energy framework, and Molecular docking analysis of 4-(methoxyphenyl)acetic acid

The crystal structure of (4-methoxyphenyl) acetic acid (C9H10O3) exists in the monoclinic space group P21/c having unit cell parameters: a = 16.268 (15), b = 5.858 (5), c = 9.157 (8) Å, β = 95.24 (2)°, and Z = 4. The structure has been solved by X-ray diffraction methods and it converges to a final reliability index of 0.0620 for 1117 observed reflections. Two intermolecular hydrogen bonds of the type C-H....O and O-H....O have been observed. The O-H....O hydrogen bond leads to the formation of a dimer with R22 (8) graph set motif and it is found linked to another C-H....O intermolecular hydrogen bond. The molecule has been characterized for Hirshfeld surface, energy frameworks and molecular docking studies. The Hirshfeld surface (HS) analysis was performed for the identification of all the close contacts and their strength in the crystal structure. The energy frameworks were analyzed to examine the molecular stability and also to ascertain the dominant energy component. The molecular docking investigations lead to the finding that (4-methoxyphenyl)acetic acid may act as an active anti-microbial (antibacterial and antifungal) drug.