Information card for entry 1545270

Structure parameters

• Formula: C18 H22 N2 O7 S
• Calculated formula: C18 H22 N2 O7 S
• SMILES: S(=O)(=O)(O[C@@H]1[C@H](O[C@@H](N2C(=O)N(C)C(=O)C(C)=C2)C1)CO)c1ccc(C)cc1
• Title of publication: CO2-Driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation
• Authors of publication: Gregory, Georgina L.; Hierons, Elizabeth M.; Kociok-Köhn, Gabriele; Sharma, Ram I.; Buchard, Antoine
• Journal of publication: Polym. Chem.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 1714
• a: 6.4419 ± 0.0001 Å
• b: 14.7348 ± 0.0002 Å
• c: 10.7176 ± 0.0001 Å
• α: 90°
• β: 106.31 ± 0.001°
• γ: 90°
• Cell volume: 976.38 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No