{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["81(Pt 3)"],"submitter":["Kumar MH"],"pubmed_abstract":["In the title compound, C<sub>20</sub>H<sub>16</sub>O<sub>3</sub>, intra-molecular 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 <i>R</i> <sub>2</sub> <sup>2</sup>(8) ring motifs. These dimers are further linked by C-H⋯π inter-actions, forming mol-ecular sheets along (010). The mol-ecular 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"],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["208-213"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11891595"],"repository":["biostudies-literature"],"pubmed_title":["Crystal structure, Hirshfeld surface analysis, DFT and mol-ecular docking studies of 4'-(benz-yloxy)-[1,1'-biphen-yl]-3-carb-oxy-lic acid."],"pmcid":["PMC11891595"],"pubmed_authors":["Devarajegowda HC","Vinduvahini M","Srinivasa HT","Palakshamurthy BS","Kumar MH"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure, Hirshfeld surface analysis, DFT and mol-ecular docking studies of 4'-(benz-yloxy)-[1,1'-biphen-yl]-3-carb-oxy-lic acid.","description":"In the title compound, C<sub>20</sub>H<sub>16</sub>O<sub>3</sub>, intra-molecular 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 <i>R</i> <sub>2</sub> <sup>2</sup>(8) ring motifs. These dimers are further linked by C-H⋯π inter-actions, forming mol-ecular sheets along (010). The mol-ecular 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","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Mar","modification":"2025-04-25T20:51:34.845Z","creation":"2025-04-06T08:35:21.194Z"},"accession":"S-EPMC11891595","cross_references":{"pubmed":["40071035"],"doi":["10.1107/S2056989025001021"]}}