Information card for entry 1558461

Structure parameters

• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: O1[C@@H]2CO[C@H]1[C@H]1[C@@H](C2=O)[C@H]2C=C[C@@H]1C2
• Title of publication: Synthesis of Functionally and Stereochemically Diverse Polymers via Ring-Opening Metathesis Polymerization of Derivatives of the Biomass-Derived Platform Molecule Levoglucosenone Produced at Industrial Scale
• Authors of publication: Banwell, Martin G.; Liu, Xin; Connal, Luke A.; Gardiner, Michael G.
• Journal of publication: Macromolecules
• Year of publication: 2020
• a: 6.947 ± 0.0001 Å
• b: 7.5101 ± 0.0001 Å
• c: 17.0105 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 887.48 ± 0.02 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No