Information card for entry 4516805

Structure parameters

• Formula: C7 H11 N O2 S
• Calculated formula: C7 H11 N O2 S
• SMILES: S1C(=O)N[C@H](C1=O)CC(C)C
• Title of publication: Interfacial Ring-Opening Polymerization of Amino-Acid-Derived N-Thiocarboxyanhydrides Toward Well-Defined Polypeptides
• Authors of publication: Cao, Jinbao; Siefker, David; Chan, Brandon A.; Yu, Tianyi; Lu, Lu; Saputra, Mirza A.; Fronczek, Frank R.; Xie, Weiwei; Zhang, Donghui
• Journal of publication: ACS Macro Letters
• Year of publication: 2017
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 836
• a: 13.2424 ± 0.0009 Å
• b: 23.4593 ± 0.0018 Å
• c: 5.5565 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1726.2 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No