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Information card for entry 2242556
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| Coordinates | 2242556.cif |
|---|---|
| Structure factors | 2242556.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>L</i>-Proline |
|---|---|
| Chemical name | (<i>S</i>)-Pyrrolidine-2-carboxylic acid |
| Formula | C5 H9 N O2 |
| Calculated formula | C5 H9 N O2 |
| SMILES | [O-]C(=O)[C@H]1[NH2+]CCC1 |
| Title of publication | Redetermination of the solvent-free crystal structure of <small>L</small>-proline |
| Authors of publication | Koenig, Jonas J.; Neudörfl, Jörg-M.; Hansen, Anne; Breugst, Martin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1067 - 1070 |
| a | 5.2794 ± 0.0004 Å |
| b | 8.8686 ± 0.0006 Å |
| c | 11.5321 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 539.94 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242556.cif 2242556.hkl |
| 208966 | 2018-07-11 | cif/ hkl/ Adding structures of 2242556 via cif-deposit CGI script. |
2242556.cif 2242556.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.