Crystal and molecular structure of (2S,SR)-methionine sulphoximine

Abstract

(2S,SR)-Methionine sulphoximine, C₅H₁₂N₂O₃S, is orthorhombic, space group P2₁2₁2₁, with unit-cell dimensions a= 5·33, b= 7·16, c= 21·50 Å. The crystal structure and absolute configuration of the molecule have been determined by the heavy-atom method from a three-dimensional X-ray study based on 483 visually estimated reflection intensities. Positional and anisotropic thermal parameters have been refined to a final R of 0·093 for observed reflections only. The geometry and conformation of the molecule, and the hydrogen bonding in the crystal lattice, are discussed.