Information card for entry 1549545

Structure parameters

• Formula: C13 H13 N O5 S
• Calculated formula: C13 H13 N O5 S
• SMILES: S(C[C@@H]1NC(=O)OC1=O)CC(=O)OCc1ccccc1
• Title of publication: Cd2+ coordination: an efficient structuring switch for polypeptide polymers
• Authors of publication: Aujard-Catot, Julien; Nguyen, Michel; Bijani, Christian; Pratviel, Geneviève; Bonduelle, Colin
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 4100
• a: 4.9869 ± 0.0002 Å
• b: 11.7644 ± 0.0005 Å
• c: 22.1329 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.49 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.028
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No