2-Methyl-8-oxyquinolinium dicitratoborate dihydrate: Synthesis and crystal structure

Abstract

2-Methyl-8-oxyquinolinium dicitratoborate dihydrate [(2-CН₃)(8-OH)C₆H₅NH][(C₆H₅O₇)₂B] ∙ 2H₂O (I) was synthesized for the first time. Single crystals were synthesized in an aqueous solution, and their crystal structure was studied by X-ray diffraction. Crystals were triclinic, space group P\(\bar 1\), a = 9.3454(2) Å, b = 9.8522(2) Å, c = 15.6638(4) Å, α = 78.489(1)°, β = 77.255(1)°, γ = 63.622(2)°, FW = 587.25, V = 1251.68(5) ų, Z = 2, ρ_calc = 1.558 g/cm³. The structure was refined by the full-matrix least-squares technique to R1 = 0.045 for 4689 independent reflections with R_int = 0.072. Crystal structure units in complex I were large complex dicitratoborate anions with a spirane structure, 2-methyl-8-oxyquinolinium cations [(2-CН₃)(8-OH)C₆H₅NH]⁺, and two crystallization water molecules. The crystal packing was layered and three-dimensional. The network of hydrogen bonds in crystals was created by seven independent three-center O–H···O contacts.