In the present study, we have described the synthesis and characterisation of the theophylline hydrate (Theo hydrate), cocrystal (Theo–Phen·2H2O) and hydrated sodium co-crystal of theophylline (Na–(Theo)2ClO·2H2O), where Theo = theophylline and Phen = 1,10-phenathroline.

CCDC no.: 1446325The crystal structure is shown in the gure, Tables 1-3 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters. Source of materialThe compound was obtained commercially (Aldrich). Crystals suitable for the di raction study were obtained upon recrystallization from boiling water.

C7H5BrO, monoclinic, P21/c (no. 14), a = 27.3992(18) Å, b = 3.9369(2) Å, c = 12.8006(8) Å, β = 103.504(2) Å, V = 1342.60(14) Å3, Z = 8, Rgt(F) = 0.0469, wRref(F2) = 0.1103, T = 200(2) K.

C6H11BrO2, monoclinic, P21/n (no. 14), a = 10.6730(14) Å, b = 5.2781(6) Å, c = 14.7781(18) Å, β = 109.610(4)°, V = 784.21(17) Å3, Z = 4, R gt (F) = 0.0225, wR ref (F 2) = 0.0564, T = 200(2) K.

C8H8O3, monoclinic, P21/c (no. 14), a = 6.3037(3) Å, b = 33.102(2) Å, c = 7.0471(4) Å, β = 102.105(3)°, V = 1437.79(14) Å3, Z = 8, Rgt(F) = 0.0433, wRref(F2) = 0.1087, T = 200 K.