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Information card for entry 2019244
Preview
| Coordinates | 2019244.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-Acetylpyrrolidine-2-carboxylic acid monohydrate |
|---|---|
| Chemical name | <i>N</i>-Acetyl-<i>L</i>-proline monohydrate |
| Formula | C7 H13 N O4 |
| Calculated formula | C7 H13 N O4 |
| SMILES | CC(=O)N1CCC[C@H]1C(=O)O.O |
| Title of publication | Supramolecular architectures of <i>N</i>-acetyl-<small>L</small>-proline monohydrate and <i>N</i>-benzyl-<small>L</small>-proline |
| Authors of publication | Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1390 - 1396 |
| a | 6.2876 ± 0.0003 Å |
| b | 10.7132 ± 0.0005 Å |
| c | 6.7764 ± 0.0003 Å |
| α | 90° |
| β | 111.143 ± 0.001° |
| γ | 90° |
| Cell volume | 425.73 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2019244.cif |
| 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. |
2019244.cif |
| 91180 | 2013-12-09 | cif/ Adding structures of 2019244, 2019245 via cif-deposit CGI script. |
2019244.cif |
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Users of the data should acknowledge the original authors of the
structural data.