Crystal structures of the benzene and ethanol solvates of neotame |
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| Authors: | Zedong Dong Victor G. Young Jr. Eric J. Munson Steve A. Schroeder Indra Prakash David J.W. Grant |
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| Affiliation: | (1) Department of Pharmaceutics, College of Pharmacy, University of Minnesota, Weaver-Densford Hall, 308 Harvard Street SE, Minneapolis, Minnesota, 55455-0343;(2) Pharmaceutical R & D, Genentech, Inc., South San Francisco, California;(3) Department of Chemistry, University of Minnesota, Minneapolis, Minnesota;(4) Department of Pharmaceutical Chemistry, University of Kansas, Lawrence, Kansas;(5) The NutraSweet Company, 1801 Maple Avenue, Evanston, Illinois;(6) Northland Laboratories, Northbrook, Illinois |
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| Abstract: | 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  = 102.079 (15)°. The ethanol solvate crystallizes in the orthorhombic space group, P212121 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. |
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| Keywords: | Neotame synchrotron diffraction benzene solvate ethanol solvate hydrogen bonding hydrophobic region |
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