Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 5,5-dimethyl-2-(2,4,6-tris(trifluoromethyl)phenyl)-1,3,2-dioxaborinane

The title compound C₁₄H₁₂BF₉O₂ (1) was obtained as the sole product during a failed attempt to make a new organoboron compound. Characterization of the title compound by NMR (¹H, ¹³C{¹H}, ¹⁹F{¹H}, and ¹¹B) spectroscopy and single crystal X-ray diffractometry confirmed the formation of 1. Compound 1 crystallizes in the triclinic space group P-1, with a = 8.275(5) Å, b = 8.611(5) Å, c = 10.910(5) Å, α = 89.634(5)°, β = 89.637(5)°, γ = 87.403(5)°, V = 776.6(7) ų, and Z = 2. The intermolecular interactions in 1 were analyzed using the Hirshfeld surface method including 2 D fingerprint plots and enrichment ratios (E), which shows that the most favorable intermolecular contacts are the C_π···F–C and C–H···F–C interactions. The interaction energies between molecular pairs revealed the importance of these weak non-covalent interactions in stabilizing the molecular structure of 1. The title compound was also studied by DFT calculations and UV-Vis spectroscopy.