Information card for entry 4109642

Structure parameters

• Formula: C11 H13 N O2 S
• Calculated formula: C11 H13 N O2 S
• SMILES: OCC(C)(n1sc2c(c1=O)cccc2)C
• Title of publication: Redox Regulation of Protein Tyrosine Phosphatase 1B (PTP1B): A Biomimetic Study on the Unexpected Formation of a Sulfenyl Amide Intermediate
• Authors of publication: Bani Kanta Sarma; Govindasamy Mugesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8872 - 8881
• a: 10.076 ± 0.006 Å
• b: 15.656 ± 0.007 Å
• c: 7.341 ± 0.003 Å
• α: 90°
• β: 111.081 ± 0.007°
• γ: 90°
• Cell volume: 1080.5 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No