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Information card for entry 7235095
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| Coordinates | 7235095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | S-naproxen DL-proline 1:1 cocrystal |
|---|---|
| Chemical name | bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid) 2R)-pyrrolidin-1-ium-2-carboxylate 2S)-pyrrolidin-1-ium-2-carboxylate |
| Formula | C38 H46 N2 O10 |
| Calculated formula | C38 H46 N2 O10 |
| Title of publication | Exploring polymorphism and stoichiometric diversity in naproxen/proline cocrystals |
| Authors of publication | Tumanova, Natalia; Tumanov, Nikolay; Fischer, Franziska; Morelle, Fabrice; Ban, Voraksmy; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Emmerling, Franziska; Leyssens, Tom |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 45 |
| Pages of publication | 7308 |
| a | 8.84337 ± 0.00019 Å |
| b | 5.8351 ± 0.00015 Å |
| c | 33.6766 ± 0.0007 Å |
| α | 90° |
| β | 91.9839 ± 0.0019° |
| γ | 90° |
| Cell volume | 1736.74 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227795 (current) | 2019-11-14 | cif/ Adding structures of 7235091, 7235092, 7235093, 7235094, 7235095, 7235096, 7235097, 7235098, 7235099, 7235100, 7235101, 7235102, 7235103, 7235104 via cif-deposit CGI script. |
7235095.cif |
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Users of the data should acknowledge the original authors of the
structural data.