Information card for entry 2240809

Structure parameters

• Chemical name: (<i>S</i>)-2-{(<i>R</i>)-4-[(<i>tert</i>-Butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate
• Formula: C14 H24 N2 O5 S
• Calculated formula: C14 H24 N2 O5 S
• SMILES: S1N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C1)[C@H](C(=O)OC)C(C)C
• Title of publication: Crystal structure of methyl (<i>S</i>)-2-{(<i>R</i>)-4-[(<i>tert</i>-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B)
• Authors of publication: Ruddraraju, Kasi Viswanatharaju; Hillebrand, Roman; Barnes, Charles L.; Gates, Kent S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 741 - 743
• a: 11.509 ± 0.003 Å
• b: 5.929 ± 0.0018 Å
• c: 25.751 ± 0.008 Å
• α: 90°
• β: 98.307 ± 0.003°
• γ: 90°
• Cell volume: 1738.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes