Information card for entry 7155083

Structure parameters

• Formula: C11 H16 N2 O6 S
• Calculated formula: C11 H16 N2 O6 S
• SMILES: S1[C@@H]2N(C(=O)[C@@H](NC(=O)C)[C@H](O)[C@@H]2O)[C@H](C(=O)OC)C1
• Title of publication: Improved δ-valerolactam templates for the assembly of Aβ-miniamyloids by boronic ester formation.
• Authors of publication: Wuttke, André; Fischer, Sebastian Nils; Nebel, Annika; Marsch, Michael; Geyer, Armin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5032 - 5048
• a: 5.813 ± 0.009 Å
• b: 9.696 ± 0.014 Å
• c: 11.51 ± 0.02 Å
• α: 90°
• β: 97.53 ± 0.05°
• γ: 90°
• Cell volume: 643.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No