Information card for entry 7155085

Structure parameters

• Formula: C17 H19 B N2 O7 S
• Calculated formula: C17 H19 B N2 O7 S
• SMILES: S1[C@@H]2N([C@H](C(=O)OC)C1)C(=O)[C@H](O)[C@@H]1OB(O[C@H]21)c1cc(NC(=O)C)ccc1
• 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: 6.4782 ± 0.0003 Å
• b: 9.8389 ± 0.0004 Å
• c: 28.471 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1814.69 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No