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Information card for entry 2017740
Preview
| Coordinates | 2017740.cif |
|---|---|
| Structure factors | 2017740.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017740.cif 2017740.hkl |
| 180846 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017740.cif 2017740.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017740.cif 2017740.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017740.cif 2017740.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017740.cif 2017740.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017740.cif 2017740.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017740.cif 2017740.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017740.cif |
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Users of the data should acknowledge the original authors of the
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