Information card for entry 2240478

Structure parameters

• Common name: Amino-PEG4-substituted-5-aryl-1,2,5-thiadiazolidin-3-one 1,1-dioxides
• Chemical name: 5-{4'-[(2-{2-[2-(2-Ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1'-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide 1,1-dioxide
• Formula: C24 H32 N4 O8 S
• Calculated formula: C24 H32 N4 O8 S
• SMILES: S1(=O)([O-])=NC(=O)CN1c1c(OC)ccc(c1)c1ccc(cc1)C(=O)NCCOCCOCCOCC[NH3+]
• Title of publication: Crystal structure of 5-{4'-[(2-{2-[2-(2-ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1'-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide 1,1-dioxide: a potential inhibitor of the enzyme 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: 4
• Pages of publication: 336 - 338
• a: 7.3483 ± 0.0002 Å
• b: 12.2233 ± 0.0003 Å
• c: 13.9847 ± 0.0004 Å
• α: 95.323 ± 0.001°
• β: 90.281 ± 0.002°
• γ: 99.802 ± 0.001°
• Cell volume: 1232.16 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes