Information card for entry 1507166

Structure parameters

• Formula: C12 H16 N2 O7 S
• Calculated formula: C12 H16 N2 O7 S
• SMILES: COC(=O)[C@@H](NS(=O)(=O)Oc1ccc(cc1)N(=O)=O)C(C)C
• Title of publication: N-Aminosulfamide Peptide Mimic Synthesis by Alkylation of Aza-sulfurylglycinyl Peptides.
• Authors of publication: Turcotte, Stéphane; Bouayad-Gervais, Samir H; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1318 - 1321
• a: 5.2757 ± 0.0001 Å
• b: 9.3605 ± 0.0002 Å
• c: 31.0792 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1534.79 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0292
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No