Information card for entry 7155288

Structure parameters

• Formula: C11 H14 O5
• Calculated formula: C11 H14 O5
• SMILES: Oc1c(OC)cc(cc1OC)CC(=O)CO
• Title of publication: The synthesis and analysis of lignin-bound Hibbert ketone structures in technical lignins.
• Authors of publication: Miles-Barrett, Daniel M; Neal, Andrew R.; Hand, Calum; Montgomery, James R. D.; Panovic, Isabella; Ojo, O. Stephen; Lancefield, Christopher S.; Cordes, David B.; Slawin, Alexandra M. Z.; Lebl, Tomas; Westwood, Nicholas J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 10023 - 10030
• a: 7.9885 ± 0.0019 Å
• b: 10.68 ± 0.003 Å
• c: 12.967 ± 0.003 Å
• α: 90°
• β: 90.113 ± 0.006°
• γ: 90°
• Cell volume: 1106.3 ± 0.5 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: 0.057
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No