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Information card for entry 7215887
Preview
| Coordinates | 7215887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | S-naproxen L-alanine |
|---|---|
| Chemical name | (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid (S)-2-Aminopropionic acid |
| Formula | C17 H21 N O5 |
| Calculated formula | C17 H21 N O5 |
| SMILES | O=C(O)[C@@H](C)c1ccc2cc(OC)ccc2c1.[O-]C(=O)[C@@H]([NH3+])C |
| Title of publication | Structural insight into cocrystallization with zwitterionic co-formers: cocrystals of S-naproxen |
| Authors of publication | Tumanova, Natalia; Tumanov, Nikolay; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Leyssens, Tom |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 35 |
| Pages of publication | 8185 |
| a | 5.05836 ± 0.00011 Å |
| b | 7.1121 ± 0.0003 Å |
| c | 45.2723 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1628.7 ± 0.1 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.68239 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180489 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58. |
7215887.cif |
| 123396 | 2014-09-08 | cif/ Updating files of 7215887, 7215888, 7215889, 7215890 Original log message: Adding full bibliography for 7215887--7215890.cif. |
7215887.cif |
| 113771 | 2014-05-14 | cif/ Adding structures of 7215887, 7215888, 7215889, 7215890 via cif-deposit CGI script. |
7215887.cif |
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