Information card for entry 4129040

Structure parameters

• Formula: C13 H13 N O3 S
• Calculated formula: C13 H13 N O3 S
• SMILES: S1C(=O)[C@H]2N(C[C@@H]1C2)C(=O)OCc1ccccc1
• Title of publication: 4-Hydroxyproline-Derived Sustainable Polythioesters: Controlled Ring-Opening Polymerization, Complete Recyclability, and Facile Functionalization.
• Authors of publication: Yuan, Jingsong; Xiong, Wei; Zhou, Xuhao; Zhang, Yi; Shi, Dong; Li, Zichen; Lu, Hua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 12
• Pages of publication: 4928 - 4935
• a: 8.7471 ± 0.0001 Å
• b: 8.7471 ± 0.0001 Å
• c: 32.7688 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2507.2 ± 0.11 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No