Information card for entry 2017741

Structure parameters

• Chemical name: (<i>S</i>,<i>S</i>,<i>S</i>)-3-Hydroxybut-3-en-2-yl 2-[(2-hydroxypropanoyl)oxy]propanoate
• Formula: C9 H14 O7
• Calculated formula: C9 H14 O7
• SMILES: O=C(O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](O)C)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: 17.3594 ± 0.0005 Å
• b: 5.62712 ± 0.00017 Å
• c: 13.9888 ± 0.0006 Å
• α: 90°
• β: 123.861 ± 0.001°
• γ: 90°
• Cell volume: 1134.71 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes