Information card for entry 1505141

Structure parameters

• Formula: C22 H22 O6
• Calculated formula: C22 H22 O6
• SMILES: O=C(OCc1ccc(OC)cc1)[C@H]([CH])[C@@H](/C=C/[C@H](C(=O)OCc1ccc(OC)cc1)[C@H]([CH])C(=O)OCc1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1
• Title of publication: Reaction Mechanism Based on X-ray Crystal Structure Analysis during the Solid-State Polymerization of Muconic Esters
• Authors of publication: Furukawa, Daisuke; Matsumoto, Akikazu
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 6048
• a: 34.738 ± 0.005 Å
• b: 5.7074 ± 0.0005 Å
• c: 9.4062 ± 0.0012 Å
• α: 90°
• β: 98.357 ± 0.006°
• γ: 90°
• Cell volume: 1845.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No