Title of article :
Crystal structure, Hirshfeld surface, Energy framework and Molecular docking analysis of 4-(methoxyphenyl)acetic acid
Author/Authors :
Sharma ، Ruchika Chemical Crystallography Laboratory, Department of Physics - University of Jammu , Anthal ، Sumati Chemical Crystallography Laboratory, Department of Physics - University of Jammu , Ghatpande ، Nitin G. Department of Pharmaceutical Chemistry - School of Health Science - University of KwaZulu-Natal , Shaikh ، Mahidansha M. Department of Pharmaceutical Chemistry - School of Health Science - University of KwaZulu-Natal , Jadhav ، Jagannath S. Department of Chemistry - Shivaji University , Murugavel ، Saminathan Department of Physics - Thanthai Periyar Government Institute of Technology , Sundramoorthy ، Sonachalam Department of Physics - Agni College of Technology OMR , Kant ، RAJNI Chemical Crystallography Laboratory, Department of Physics - University of Jammu
Abstract :
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 R2^2 (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.
Keywords :
Acetic acid , Crystallography , Hydrogen bond , Energy frameworks , Dimer
Journal title :
Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry
Journal title :
Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry