Information card for entry 1508346

Structure parameters

• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: [C@@H](O)(c1oc(cc1)C)[C@H](O)c1oc(cc1)C
• Title of publication: Biomass conversion to high value chemicals: from furfural to chiral hydrofuroins in two steps.
• Authors of publication: Kabro, Anzhelika; Escudero-Adán, Eduardo C; Grushin, Vladimir V.; van Leeuwen, Piet W. N. M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 4014 - 4017
• a: 7.3411 ± 0.0003 Å
• b: 8.1629 ± 0.0003 Å
• c: 18.5968 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1114.41 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No