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Crystal structure of methyl (S)-2-{(R)-4-[(tert-but-oxy-carbon-yl)amino]-3-oxo-1,2-thia-zolidin-2-yl}-3-methyl-butano-ate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B).

Ruddraraju KV, Hillebrand R, Barnes CL, Gates KS - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: Within the individual columns, there are also C-H⋯S and C-H⋯O hydrogen bonds present.The columns of A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming sheets parallel to (10-1).The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3)].

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Affiliation: 125 Chemistry Bldg, University of Missouri Columbia, MO 65211, USA.

ABSTRACT
The asymmetric unit of the title compound, C14H24N2O5S, contains two independent mol-ecules (A and B). In each mol-ecule, the iso-thia-zolidin-3-one ring adopts an envelope conformation with the methyl-ene C atom as the flap. In the crystal, the A mol-ecules are linked to one another by N-H⋯O hydrogen bonds, forming columns along [010]. The B mol-ecules are also linked to one another by N-H⋯O hydrogen bonds, forming columns along the same direction, i.e. [010]. Within the individual columns, there are also C-H⋯S and C-H⋯O hydrogen bonds present. The columns of A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming sheets parallel to (10-1). The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3)].

No MeSH data available.


A view along the b axis of the crystal packing of the title compound. Hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details; A mol­ecules are blue and B mol­ecules are red).
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fig2: A view along the b axis of the crystal packing of the title compound. Hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details; A mol­ecules are blue and B mol­ecules are red).

Mentions: In the crystal, N—H⋯O hydrogen-bonding inter­actions give infinite, separate columns of A and B mol­ecules along the b-axis (Table 1 ▸ and Fig. 2 ▸). Within the columns there are C—H⋯S and C—H⋯O hydrogen bonds present (Table 1 ▸). The columns of A and B mol­ecules are linked by C—H⋯O hydrogen bonds, forming sheets parallel to (10); see Fig. 2 ▸.


Crystal structure of methyl (S)-2-{(R)-4-[(tert-but-oxy-carbon-yl)amino]-3-oxo-1,2-thia-zolidin-2-yl}-3-methyl-butano-ate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B).

Ruddraraju KV, Hillebrand R, Barnes CL, Gates KS - Acta Crystallogr E Crystallogr Commun (2015)

A view along the b axis of the crystal packing of the title compound. Hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details; A mol­ecules are blue and B mol­ecules are red).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518936&req=5

fig2: A view along the b axis of the crystal packing of the title compound. Hydrogen bonds are shown as dashed lines (see Table 1 ▸ for details; A mol­ecules are blue and B mol­ecules are red).
Mentions: In the crystal, N—H⋯O hydrogen-bonding inter­actions give infinite, separate columns of A and B mol­ecules along the b-axis (Table 1 ▸ and Fig. 2 ▸). Within the columns there are C—H⋯S and C—H⋯O hydrogen bonds present (Table 1 ▸). The columns of A and B mol­ecules are linked by C—H⋯O hydrogen bonds, forming sheets parallel to (10); see Fig. 2 ▸.

Bottom Line: Within the individual columns, there are also C-H⋯S and C-H⋯O hydrogen bonds present.The columns of A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming sheets parallel to (10-1).The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3)].

View Article: PubMed Central - HTML - PubMed

Affiliation: 125 Chemistry Bldg, University of Missouri Columbia, MO 65211, USA.

ABSTRACT
The asymmetric unit of the title compound, C14H24N2O5S, contains two independent mol-ecules (A and B). In each mol-ecule, the iso-thia-zolidin-3-one ring adopts an envelope conformation with the methyl-ene C atom as the flap. In the crystal, the A mol-ecules are linked to one another by N-H⋯O hydrogen bonds, forming columns along [010]. The B mol-ecules are also linked to one another by N-H⋯O hydrogen bonds, forming columns along the same direction, i.e. [010]. Within the individual columns, there are also C-H⋯S and C-H⋯O hydrogen bonds present. The columns of A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming sheets parallel to (10-1). The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3)].

No MeSH data available.