Information card for entry 7226058

Structure parameters

• Common name: 9 in manuscript
• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: c1(O)c2c(ccc1COCC)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: 4.5985 ± 0.0006 Å
• b: 20.751 ± 0.003 Å
• c: 10.2612 ± 0.0013 Å
• α: 90°
• β: 91.893 ± 0.003°
• γ: 90°
• Cell volume: 978.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No