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Information card for entry 2243325
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| Coordinates | 2243325.cif |
|---|---|
| Structure factors | 2243325.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249475 (current) | 2020-03-18 | cif/ hkl/ Adding structures of 2243325 via cif-deposit CGI script. |
2243325.cif 2243325.hkl |
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Users of the data should acknowledge the original authors of the
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