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Information card for entry 4513532
Preview
| Coordinates | 4513532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H34 N2 O7 |
|---|---|
| Calculated formula | C34 H34 N2 O7 |
| SMILES | O(c1ccc2c(ccc(c2)C(C(=O)O)C)c1)C.O(c1ccc2c(c1)ccc(c2)C(C(=O)O)C)C.O=C(c1cnccc1)N |
| Title of publication | Naproxen–Nicotinamide Cocrystals: Racemic and Conglomerate Structures Generated by CO2Antisolvent Crystallization |
| Authors of publication | Neurohr, Clémence; Marchivie, Mathieu; Lecomte, Sophie; Cartigny, Yohann; Couvrat, Nicolas; Sanselme, Morgane; Subra-Paternault, Pascale |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 4616 |
| a | 16.0822 ± 0.0019 Å |
| b | 5.7965 ± 0.0011 Å |
| c | 32.892 ± 0.004 Å |
| α | 90° |
| β | 99.314 ± 0.009° |
| γ | 90° |
| Cell volume | 3025.8 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1772 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.1501 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513532.cif |
| 154591 | 2015-09-06 | cif/ Updating files of 4513532 Original log message: Adding full bibliography for 4513532.cif. |
4513532.cif |
| 153432 | 2015-08-15 | cif/ Adding structures of 4513532 via cif-deposit CGI script. |
4513532.cif |
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Users of the data should acknowledge the original authors of the
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