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Information card for entry 7209753
Preview
| Coordinates | 7209753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-Prolinium cocrystal of S-Naproxen |
|---|---|
| Chemical name | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid - S-pyrrolidinium-2-carboxylate (1:1) |
| Formula | C19 H23 N O5 |
| Calculated formula | C19 H23 N O5 |
| SMILES | C1CC[C@@H](C(=O)[O-])[NH2+]1.c1(cc2ccc(cc2cc1)OC)[C@@H](C(=O)O)C |
| Title of publication | On the influence of using a zwitterionic coformer for cocrystallization: structural focus on naproxen–proline cocrystals |
| Authors of publication | Tilborg, Anaëlle; Springuel, Géraldine; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 17 |
| Pages of publication | 3341 |
| a | 5.6999 ± 0.0002 Å |
| b | 6.5428 ± 0.0003 Å |
| c | 23.1874 ± 0.001 Å |
| α | 90° |
| β | 94.835 ± 0.004° |
| γ | 90° |
| Cell volume | 861.66 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209753.cif |
| 180428 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/97. |
7209753.cif |
| 86088 | 2013-05-09 | cif/ Adding structures of 7209753, 7209754, 7209755, 7209756 via cif-deposit CGI script. |
7209753.cif |
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