X-ray crystallographic structure of the 9,10-dihydro-11,12bis[(1,3,3-trimethylureido)methyl]-9,10ethanoanthracene dihydrate

As a part of studies on MDR reversal agents, structure of the 9,10-dihydro-11,12-bis(1,3,3-trimethylureido)methyl]-9,10-ethanoanthracene dihydrate is reported. Crystal data: C₂₆H₃₄N₄O₂ × 2 H₂O; mol. mass 470.60; monoclinic; space group: C2/c, a = 15.7492(6) Å; b = 7.2245(3) Å; c = 24.3442(10) Å; β = 106.795(2)^∘; V = 2651.73(22) ų; z = 4; dx = 1.179 mg/m³; μ = 0.64 mm⁻¹; F(000) = 1016; final R = 0.061 for 2501 reflections I > 4 σ (I)]. Only half of the molecule is unique. The two nonplanar rings from the independent part of 9,10-dihydro-9,10-ethanoanthracene adopt a boat conformation. Crystallographic data demonstrate the “syn-syn” conformation of urea substituents in the molecule. In the crystal, water molecules are linked to the main species by H-bonds: O3′⋅sH12w—O1—H11w⋅sO3′(1.5 − x, 0.5 − y, 1 − z).