Information card for entry 2017740

Structure parameters

• Chemical name: (<i>S</i>,<i>S</i>)-2-[(2-Hydroxypropanoyl)oxy]propanoic acid
• Formula: C6 H10 O5
• Calculated formula: C6 H10 O5
• SMILES: OC(=O)[C@@H](OC(=O)[C@@H](O)C)C
• Title of publication: (<i>S</i>,<i>S</i>)-Lactoyllactic acid and (<i>S</i>,<i>S</i>,<i>S</i>)-lactoyllactoyllactic acid
• Authors of publication: Lutz, Martin; van Krieken, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o401 - o405
• a: 7.94437 ± 0.00007 Å
• b: 11.71472 ± 0.00017 Å
• c: 16.82348 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.7 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes