Information card for entry 4517025

Structure parameters

• Formula: C12 H14 O8
• Calculated formula: C12 H14 O8
• Title of publication: Lewis Acid Catalyzed Conversion of 5-Hydroxymethylfurfural to 1,2,4-Benzenetriol, an Overlooked Biobased Compound.
• Authors of publication: Kumalaputri, Angela J.; Randolph, Caelan; Otten, Edwin; Heeres, Hero J.; Deuss, Peter J.
• Journal of publication: ACS sustainable chemistry & engineering
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 3419 - 3425
• a: 3.8541 ± 0.0004 Å
• b: 6.0625 ± 0.0005 Å
• c: 24.554 ± 0.002 Å
• α: 90°
• β: 94.163 ± 0.004°
• γ: 90°
• Cell volume: 572.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No