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Information card for entry 7247939
Preview
| Coordinates | 7247939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Mebendazolium mesylate anhydride salt |
|---|---|
| Formula | C17 H17 N3 O6 S |
| Calculated formula | C17 H17 N3 O6 S |
| SMILES | S(=O)(=O)([O-])C.O(C)C(=O)Nc1[nH]c2c([nH+]1)ccc(c2)C(=O)c1ccccc1 |
| Title of publication | Mebendazolium mesylate anhydride salt: rational design based on supramolecular assembly, synthesis, and solid-state characterization |
| Authors of publication | Gutiérrez, Eduardo L.; Godoy, Agustín A.; Brusau, Elena V.; Vega, Daniel; Narda, Griselda E.; Suárez, Sebastián; Di Salvo, Florencia |
| Journal of publication | RSC Advances |
| Year of publication | 2024 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 181 - 192 |
| a | 7.2177 ± 0.0003 Å |
| b | 9.2009 ± 0.0004 Å |
| c | 27.0007 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1793.1 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| 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 | 0.0773 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1717 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288628 (current) | 2024-01-03 | cif/ Adding structures of 7247939 via cif-deposit CGI script. |
7247939.cif |
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Users of the data should acknowledge the original authors of the
structural data.