Information card for entry 2207621

Structure parameters

• Chemical name: Methyl 3-carboxy-2-hydroxypropanoate
• Formula: C5 H8 O5
• Calculated formula: C5 H8 O5
• SMILES: OC(=O)C[C@@H](O)C(=O)OC
• Title of publication: (<i>R</i>*)-Methyl 3-carboxy-2-hydroxypropanoate
• Authors of publication: He, Xiangjiu; Lobkovsky, Emil; Liu, Rui Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4104 - o4106
• a: 22.699 ± 0.005 Å
• b: 4.1854 ± 0.0009 Å
• c: 6.9782 ± 0.0015 Å
• α: 90°
• β: 100.415 ± 0.018°
• γ: 90°
• Cell volume: 652 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes