Information card for entry 7226098

Structure parameters

• Chemical name: dimethyl (2R,5S,E)-2,5-dihydroxyhex-3-enedioate
• Formula: C8 H12 O6
• Calculated formula: C8 H12 O6
• SMILES: O=C([C@@H](/C=C/[C@@H](C(=O)OC)O)O)OC
• Title of publication: Methyl vinyl glycolate as a diverse platform molecule
• Authors of publication: Sølvhøj, Amanda; Taarning, Esben; Madsen, Robert
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5448
• a: 7.8642 ± 0.0008 Å
• b: 4.0675 ± 0.0003 Å
• c: 14.5155 ± 0.0013 Å
• α: 90°
• β: 96.896 ± 0.008°
• γ: 90°
• Cell volume: 460.96 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No