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Information card for entry 2019245
Preview
| Coordinates | 2019245.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-Benzyl-<i>L</i>-proline |
|---|---|
| Formula | C12 H15 N O2 |
| Calculated formula | C12 H15 N O2 |
| SMILES | O=C([O-])[C@H]1[NH+](CCC1)Cc1ccccc1 |
| 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 | 8.7552 ± 0.0007 Å |
| b | 10.6254 ± 0.0008 Å |
| c | 11.2816 ± 0.0008 Å |
| α | 90° |
| β | 93.737 ± 0.002° |
| γ | 90° |
| Cell volume | 1047.27 ± 0.14 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| 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. |
2019245.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. |
2019245.cif |
| 91180 | 2013-12-09 | cif/ Adding structures of 2019244, 2019245 via cif-deposit CGI script. |
2019245.cif |
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Users of the data should acknowledge the original authors of the
structural data.