Acta Cryst. (2008). B64, 223-229 [ doi:10.1107/S010876810800219X ]
Abstract: The structures of two pseudopolymorphs of N-acetyl-L-phenylalanine methyl ester, L-AcFOMe, were determined at both 293 (2) and 150 (2) K. At room temperature, the orthorhombic phase C12H15NO3 (I), with space group P212121, converts into the tetragonal phase C12H15NO3·0.5H2O (II), with space group P41212, in the presence of water. In the structures of both pseudopolymorphs, alternating layers of hydrophilic and hydrophobic intermolecular interaction can be distinguished. In the hydrophilic layers the structures are stabilized by moderate hydrogen bonds of the type N-H
O for the anhydrous L-AcFOMe and of types N-HO and O-HO for the hemihydrate. Weak C-H![[pi]](/logos/entities/pi_rmgif.gif)
interactions are observed within the hydrophobic layers: for (I) they are of type III [Malone et al. (1997). J. Chem. Soc. Faraday Trans. 93, 3429-3436], whereas typical type I edge-to-face interactions are present for (II). The differences between the hydrogen-bonding networks of (I) and (II) are discussed in terms of graph-set analysis.
Keywords: pseudopolymorphism; protected amino acids; L-phenylalanine; graph-set analysis.
 |   Structure factor file (CIF format) (79.9 kbytes) |
| Structure factor file (CIF format) (97.3 kbytes) |
| Structure factor file (CIF format) (83.9 kbytes) |
| Structure factor file (CIF format) (80.9 kbytes) |
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