Information card for entry 7155082

Structure parameters

• Formula: C9 H12 N4 O7 S
• Calculated formula: C9 H12 N4 O7 S
• SMILES: C1[C@@H](C(=O)OC)N2C(=O)[C@H]([C@@H]([C@@H]([C@@H]2S1(=O)=O)O)O)N=N#N
• 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: 23.8066 ± 0.0009 Å
• b: 5.4476 ± 0.0002 Å
• c: 10.6667 ± 0.0004 Å
• α: 90°
• β: 109.766 ± 0.001°
• γ: 90°
• Cell volume: 1301.85 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No