Information card for entry 7226057

Structure parameters

• Common name: 8 in manuscript
• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• SMILES: Oc1cc2c(cc1)COC2
• Title of publication: Synthesis of phenols from hydroxymethylfurfural (HMF)
• Authors of publication: Tšupova, Svetlana; Rominger, Frank; Rudolph, Matthias; Hashmi, A. Stephen K.
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5800
• a: 6.6884 ± 0.0005 Å
• b: 7.6318 ± 0.0006 Å
• c: 12.9438 ± 0.0011 Å
• α: 90°
• β: 100.414 ± 0.002°
• γ: 90°
• Cell volume: 649.83 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No