Information card for entry 2218684

Structure parameters

• Common name: Methyl Eucomate
• Chemical name: methyl 3-carboxy-3-hydroxy-3-(4-hydroxybenzyl)propanoate
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: Oc1ccc(cc1)C[C@@](O)(CC(=O)OC)C(=O)O
• Title of publication: Methyl eucomate
• Authors of publication: Li, Linglin; Zhou, Guang-Xiong; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1354
• a: 5.9109 ± 0.0006 Å
• b: 7.0348 ± 0.0007 Å
• c: 29.109 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1210.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes