Information card for entry 4517004

Structure parameters

• Formula: C11 H10 O5
• Calculated formula: C11 H10 O5
• SMILES: C(c1ccc(C(C(=O)c2ccco2)O)o1)O
• Title of publication: Organocatalytic Cross-Coupling of Biofuranics to Multifunctional Difuranic C11 Building Blocks
• Authors of publication: Wilson, Jedediah; Chen, Eugene Y.-X.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 4927
• a: 5.6317 ± 0.0006 Å
• b: 7.7476 ± 0.0008 Å
• c: 11.7256 ± 0.0013 Å
• α: 96.036 ± 0.003°
• β: 92.324 ± 0.004°
• γ: 104.799 ± 0.003°
• Cell volume: 490.69 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No