X-ray and conformational analysis of methyl 3-amino-2,3-dideoxy-alpha-D-arabino-hexopyranoside.

The structure, conformation and configuration of methyl 3-amino-2,3-dideoxy-alpha-d-arabino-hexopyranoside were confirmed by (1)H NMR, (13)C NMR and IR spectroscopy, as well as by optical rotation. The structure of the compound studied was also determined by single crystal X-ray crystallography at 293 K and refined to a final R=0.0521 based on 1798 independent reflections. The title compound crystallized in the tetragonal space group P4(3) with a=6.572(1) angstrom, b=6.572(1) angstrom, c=41.161(8) angstrom, D(c)=1.324 Mgcm(-3) and V=1777.8(5) angstrom(3) for Z=8. The packing arrangement in the unit cell displayed a stratified structure. Moreover, medium-strength N-H. . .O and O-H. . .O hydrogen bonds, which stabilized the 3-D structure of compound I, were observed.