Information card for entry 4125129

Structure parameters

• Formula: C20 H20 O7
• Calculated formula: C20 H20 O7
• SMILES: O(c1cc(ccc1OC)[C@@H]1Oc2c(OC)cc(cc2[C@H]1C(=O)OC)C=O)C.O(c1cc(ccc1OC)[C@H]1Oc2c(OC)cc(cc2[C@@H]1C(=O)OC)C=O)C
• Title of publication: Advanced Model Compounds for Understanding Acid-Catalyzed Lignin Depolymerization: Identification of Renewable Aromatics and a Lignin-Derived Solvent.
• Authors of publication: Lahive, Ciaran W.; Deuss, Peter J.; Lancefield, Christopher S.; Sun, Zhuohua; Cordes, David B.; Young, Claire M.; Tran, Fanny; Slawin, Alexandra M. Z.; de Vries, Johannes G.; Kamer, Paul C. J.; Westwood, Nicholas J.; Barta, Katalin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 28
• Pages of publication: 8900 - 8911
• a: 8.6085 ± 0.001 Å
• b: 26.787 ± 0.003 Å
• c: 7.8482 ± 0.0009 Å
• α: 90°
• β: 97.903 ± 0.003°
• γ: 90°
• Cell volume: 1792.6 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0402
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No