Crystal structures of the benzene and ethanol solvates of neotame

The benzene and ethanol solvates of neotame crystallized from solutions of neotame anhydrate in benzene and ethanol, respectively. The crystal structures of the two solvates were determined by single-crystal X-ray diffraction using synchrotron radiation. The benzene solvate crystallizes in the monoclinic space group, P2₁, Z = 2, with one neotame molecule and one benzene molecule per asymmetric unit. The cell constants are a = 13.060 (6) Å, b = 5.582 (2) Å, c = 17.954 (9) Å, and β = 102.079 (15)°. The ethanol solvate crystallizes in the orthorhombic space group, P2 ₁2₁2₁ with Z = 8 (Z′ = 2). The cell constants are a = 10.047 (4) Å, b = 17.001 (4) Å, and c = 28.948 (7) Å. Intermolecular hydrogen bonding among neotame molecules is evident in the two crystals. The benzene solvate has a nonpolar region containing the benzene molecules, with the benzene rings and alkyl chains of the neotame molecules.