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Please use this identifier to cite or link to this item: http://hdl.handle.net/2289/8375
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dc.contributor.authorKumar, M. Harish-
dc.contributor.authorVinduvahini, M.-
dc.contributor.authorSrinivasa, H. T.-
dc.contributor.authorDevarajegowda, H. C.-
dc.contributor.authorPalakshamurthy, B. S.-
dc.date.accessioned2025-02-18T11:43:09Z-
dc.date.available2025-02-18T11:43:09Z-
dc.date.issued2025-03-01-
dc.identifier.urihttp://hdl.handle.net/2289/8375-
dc.descriptionOpen Accessen_US
dc.description.abstractIn the title compound, C20H16O3, intra­molecular C— H⋯O hydrogen bonds are observed. The dihedral angles between the aromatic benzoic acid ring and the two adjacent aromatic rings are 26.09 (4) and 69.93 (8)°, while the dihedral angle between the aromatic rings connected by the C—O—C—C [torsion angle = −175.9 (2)°] link is 89.11 (3)°. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R22(8) ring motifs. These dimers are further linked by C—H⋯π inter­actions, forming mol­ecular sheets along (010). The mol­ecular structure was optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level and the bond lengths, angles and torsion angles were compared with experimental values obtained by X-ray diffraction. The HOMO and LUMO were calculated, the energy gap between them being 4.3337 eV. Further, the inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis and fingerprint plots and energy frameworks were generated. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (39.7%), H⋯C (39.0%) and H⋯O (18.0%) inter­actions. The energy framework calculations reveal that the dispersion energy (Edis= 201.0 kJ mol−1) dominates the other energies. Mol­ecular docking studies were carried out for the title compound as a ligand and the SARS-Covid-2 (PDB ID:8BEC) protein, specifically the Omicron variant, was used as a receptor giving a binding affinity of −7.6 kcal mol−1.en_US
dc.language.isoenen_US
dc.publisherInternational Union of Crystallographyen_US
dc.relation.urihttps://doi.org/10.1107/S2056989025001021en_US
dc.rights2025 The Author(s)en_US
dc.subjectcrystal structureen_US
dc.subjectHirshfeld surfaceen_US
dc.subjectDFT studiesen_US
dc.subjectmol­ecular dockingen_US
dc.subjectbenz­yloxyen_US
dc.subjectbiphenyl carb­oxy­lic aciden_US
dc.titleCrystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking studies of 4′-(benz­yl­oxy)-[1,1′-biphen­yl]-3-carb­­oxy­lic aciden_US
dc.typeArticleen_US
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