Information card for entry 1559293

Structure parameters

• Formula: C7 H11 N O3 S
• Calculated formula: C7 H11 N O3 S
• SMILES: [C@@H]1(C(=O)OC(=O)N1C)CCSC
• Title of publication: Insight into the synthesis of N-methylated polypeptides
• Authors of publication: Muhl, Christian; Zengerling, Lydia; Groß, Jonathan; Eckhardt, Paul; Opatz, Till; Besenius, Pol; Barz, Matthias
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 43
• Pages of publication: 6919 - 6927
• a: 7.9782 ± 0.001 Å
• b: 5.9102 ± 0.0005 Å
• c: 9.3714 ± 0.0013 Å
• α: 90°
• β: 100.168 ± 0.011°
• γ: 90°
• Cell volume: 434.95 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0991
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No