Information card for entry 2227981

Structure parameters

• Common name: 5-Hydroxymethylfurfural
• Chemical name: 5-(Hydroxymethyl)furan-2-carbaldehyde
• Formula: C6 H6 O3
• Calculated formula: C6 H6 O3
• SMILES: OCc1ccc(o1)C=O
• Title of publication: 5-(Hydroxymethyl)furan-2-carbaldehyde
• Authors of publication: Shalumova, Tamila; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2266
• a: 15.9126 ± 0.0017 Å
• b: 5.6166 ± 0.0006 Å
• c: 13.1722 ± 0.0014 Å
• α: 90°
• β: 90.77 ± 0.002°
• γ: 90°
• Cell volume: 1177.2 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.0524
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes