Information card for entry 4104088

Structure parameters

• Formula: C14 H9 N O4 S
• Calculated formula: C14 H9 N O4 S
• SMILES: c12ccccc1[C@@]1(c3c(cccc3)C=O)N(O1)S2(=O)=O
• Title of publication: A Reagent for the Convenient, Solid-Phase Synthesis of N-Terminal Peptide Hydroxylamines for Chemoselective Ligations
• Authors of publication: Takeo Fukuzumi; Jeffrey W. Bode
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3864 - 3865
• a: 7.3767 ± 0.0006 Å
• b: 10.9197 ± 0.0009 Å
• c: 15.7341 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1267.4 ± 0.19 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No