Synthesis, characterization and Hirshfeld surface analysis of 2-aminobenzothiazol with 4-fluorobenzoic acid co-crystal

Abstract

The co-crystal of 2-aminobenzothiazol with 4-fluorobenzoic acid were synthesized and characterized by elemental analyses, spectral studies (FT-IR, NMR, HRMS) and single-crystal X-ray diffraction analysis. This compound co-crystallizes in the monoclinic space group P2₁/c (no. 14), a = 11.7869(14) Å, b = 4.0326(5) Å, c = 27.625(3) Å, β = 92.731(10)°, V = 1311.6(3) ų, Z = 4, T = 293(2) K, μ(CuKα) = 2.345 mm^-1, Dcalc = 1.470 g/cm³, 3568 reflections measured (7.508° ≤ 2Θ ≤ 134.202°), 2280 unique (R_int = 0.0262, R_sigma = 0.0413) which were used in all calculations. The final R₁ was 0.0446 (I > 2σ(I)) and wR₂ was 0.1274 (all data). The crystal structure is stabilized by elaborate system of N–H···O and O-H···O hydrogen bonds to form supramolecular structures. Furthermore, the 3D Hirshfeld surfaces and the associated 2D fingerprint plots have been analyzed for molecular interactions.