Information card for entry 8103294

Structure parameters

• Formula: C11 H14 O5
• Calculated formula: C11 H14 O5
• SMILES: COc1ccc(cc1)[C@H]([C@@H](C(=O)OC)O)O
• Title of publication: Crystal structure of (2R,3S)-methyl 2,3-dihydroxy-3-(4-methoxyphenyl)propanoate, C11H14O5
• Authors of publication: Peng Liu; Hai-Bo Wang; Ping-An Wang; Xue-Ying Liu; Xiang-Yang Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 27
• a: 7.7699 ± 0.0015 Å
• b: 5.7057 ± 0.0011 Å
• c: 12.719 ± 0.002 Å
• α: 90°
• β: 101.316 ± 0.003°
• γ: 90°
• Cell volume: 552.91 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No