Information card for entry 4516807

Structure parameters

• Formula: C15 H18 N2 O4 S
• Calculated formula: C15 H18 N2 O4 S
• SMILES: S1C(=O)N[C@H](C1=O)CCCCNC(=O)OCc1ccccc1
• 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: 7.9376 ± 0.0006 Å
• b: 18.7907 ± 0.001 Å
• c: 11.1825 ± 0.0009 Å
• α: 90°
• β: 108.097 ± 0.003°
• γ: 90°
• Cell volume: 1585.4 ± 0.2 ų
• Cell temperature: 200 ± 0.5 K
• Ambient diffraction temperature: 200 ± 0.5 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: 0.1511
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No