Information card for entry 2012714

Structure parameters

• Common name: Tos-Aib-OSu
• Chemical name: N^α^-para-toluenesulphonyl-α-aminoisobutyric acid N-oxysuccinimido ester
• Formula: C15 H18 N2 O6 S
• Calculated formula: C15 H18 N2 O6 S
• SMILES: S(=O)(=O)(NC(C)(C)C(=O)ON1C(=O)CCC1=O)c1ccc(C)cc1
• Title of publication: Reactive intermediates in peptide synthesis: the <i>N</i>-oxysuccinimido ester of <i>N</i>^{α^}-<i>para</i>-toluenesulfonyl-α-aminoisobutyric acid
• Authors of publication: Crisma, Marco; Toniolo, Claudio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o275 - o276
• a: 9.094 ± 0.002 Å
• b: 12.575 ± 0.002 Å
• c: 8.352 ± 0.001 Å
• α: 93.03 ± 0.03°
• β: 115.84 ± 0.03°
• γ: 93.97 ± 0.03°
• Cell volume: 853.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes