Information card for entry 1570473

Structure parameters

• Formula: C12 H14 O5
• Calculated formula: C12 H14 O5
• SMILES: O(Cc1ccccc1)C(=O)[C@H]1OC[C@@H](O)CO1
• Title of publication: High-Tg PLA copolymers via base-catalyzed transesterification of PLA with 2,5,7-trioxabicyclo[2.2.2]octan-6-one
• Authors of publication: Zhou, Tong; Guo, Yu-Ting; Yang, Chun; Meng, Xian-Bin; Du, Fu-Sheng; Li, Zi-Chen
• Journal of publication: Polymer Chemistry
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 156 - 165
• a: 11.1805 ± 0.0001 Å
• b: 9.2464 ± 0.0001 Å
• c: 11.1482 ± 0.0001 Å
• α: 90°
• β: 105.801 ± 0.001°
• γ: 90°
• Cell volume: 1108.94 ± 0.019 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No