title: N-methyl-DL-aspartic acid monohydrate.
abstract: The title compound, C(5)H(9)NO(4).H(2)O, has been synthesized and crystallized. It crystallizes in Cc with one molecule in the asymmetric unit. The compound is found in its zwitterionic form. D and L forms of the compound are linked in the crystal via O-H...O and N-H.O hydrogen bonds, both directly between the aspartic acid-derivative entities and to the crystal water molecule. A weak intramolecular N-H...O interaction is found. The carbon skeleton is slightly twisted with C-C-C-C = 166.83 (11) degrees. A comparison with other derivatives of aspartic acid shows only two rotamers--one with a near planar carbon skeleton and one with a significantly twisted carbon skeleton.
authors.affiliation: European Synchrotron Radiation Facility, BP 220, 38043 Grenoble CEDEX, France. dennis@xray.bmc.uu.se
authors.forename: D
authors.initials: D
authors.lastname: Madsen
authors.forename: P
authors.initials: P
authors.lastname: Pattison
mesh_terms: D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008968:Molecular Conformation; D016202:N-Methylaspartate / Q000737:chemistry*
chemical_list: D016202:N-Methylaspartate