Crystal structure and Hirshfeld surface analysis of 1,2-bis[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzene
Year: 2026
Type: article
Abstract: The title compound, C 24 H 14 F 2 N 2 O 2 , was studied by single-crystal and powder X-ray diffraction methods. The title compound crystallizes in the monoclinic space group P 2 1 / c with one molecule in the asymmetric unit. The two chemically equivalent substituents adopt different orientations relative to the central benzene ring. The dihedral angles between the central benzene and oxazole rings are 2.4 (2) and 57.6 (2)°, while those between the oxazole and terminal 4-fluorophenyl rings are 13.3 (2) and 2.5 (2)°, respectively. In the crystal, inversion-related molecules form dimers through π–π stacking between oxazole rings [centroid-to-centroid distance = 3.587 (3) Å] and C—H...N hydrogen bonds. The dimers are further connected by C—H...N interactions into layers parallel to (100). Hirshfeld surface analysis indicates that C...H/H...C (30.2%), H...H (21.8%) and F...H/H...F (18.0%) contacts make the largest contributions to the crystal packing.
Institutions: National Academy of Sciences of Ukraine, State Scientific Institution “Institute for Single Crystals” of National Academy of Sciences of Ukraine, V.I. Vernadsky Institute of General and Inorganic Chemistry of the National Academy of Sciences of Ukraine, V. N. Karazin Kharkiv National University
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
OpenAlex ID: W7212223513