Information card for entry 2243325

Structure parameters

• Chemical name: (<i>R</i>,<i>S</i>)-2-Hydroxy-4-(methylsulfanyl)butanoic acid
• Formula: C5 H10 O3 S
• Calculated formula: C5 H10 O3 S
• SMILES: S(CCC(O)C(=O)O)C
• Title of publication: Crystal structure of (<i>R</i>,<i>S</i>)-2-hydroxy-4-(methylsulfanyl)butanoic acid
• Authors of publication: Mawhinney, Thomas P.; Li, Yiyi; Chance, Deborah L.; Kelley, Steven P.; Mossine, Valeri V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 562 - 566
• a: 16.094 ± 0.0014 Å
• b: 8.8747 ± 0.0008 Å
• c: 10.558 ± 0.001 Å
• α: 90°
• β: 105.654 ± 0.003°
• γ: 90°
• Cell volume: 1452.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes