TY - JOUR ID - 141864 TI - Crystal structure, Hirshfeld surface, Energy framework, and Molecular docking analysis of 4-(methoxyphenyl)acetic acid JO - Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry JA - AJCB LA - en SN - AU - Sharma, Ruchika AU - Anthal, Sumati AU - Ghatpande, Nitin G AU - Shaikh, Mahidansha M AU - Jadhav, Jagannath S AU - Murugavel, Saminathan AU - Sundramoorthy, Sonachalam AU - Kant, RAJNI AD - Chemical Crystallography Laboratory, Department of Physics, University of Jammu, Jammu Tawi-180006, India. AD - Department of Pharmaceutical Chemistry, School of Health Science, University of KwaZulu-Natal, Durban-4041, South Africa. AD - Department of Pharmaceutical Chemistry, School of Health Science, University of KwaZulu-Natal, Durban-4041, South Africa. AD - Department of Chemistry, Shivaji University, Kolhapur-416004, M.S., India. AD - Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore- 632002, Tamil Nadu, India. AD - Department of Physics, Agni College of Technology OMR, Thalambur, Chennai-600130, Tamil Nadu, India. Y1 - 2021 PY - 2021 VL - 3 IS - 4 SP - 333 EP - 347 KW - crystal structure KW - X-ray diffraction KW - Intermolecular Interactions KW - Hirshfeld surface KW - Molecular docking KW - Hydrogen bonding KW - Crystallography DO - 10.22034/ajcb.2021.307316.1097 N2 - 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. UR - https://www.ajchem-b.com/article_141864.html L1 - https://www.ajchem-b.com/article_141864_9bbe1bed6885ed84997419af9808ac3c.pdf ER -