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Information card for entry 4510718
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| Coordinates | 4510718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | potassium guaiacolsulfonate |
|---|---|
| Chemical name | potassium 4-hydroxy-3-methoxybenzenesulfonate |
| Formula | C7 H7 K O5 S |
| Calculated formula | C7 H7 K O5 S |
| SMILES | [K+].COc2cc(ccc2O)S(=O)(=O)[O-] |
| Title of publication | Solid-State Properties and Dehydration Behavior of the Active Pharmaceutical Ingredient Potassium Guaiacol-4-sulfonate |
| Authors of publication | Mahé, Nathalie; Nicolaï, Béatrice; Barrio, Maria; Perrin, Marc-Antoine; Do, Bernard; Tamarit, Josep-Lluis; Céolin, René; Rietveld, Ivo B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 3028 |
| a | 18.8885 ± 0.0023 Å |
| b | 6.40793 ± 0.00084 Å |
| c | 16.5076 ± 0.0019 Å |
| α | 90° |
| β | 96.8851 ± 0.0061° |
| γ | 90° |
| Cell volume | 1983.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.01303 |
| Residual factor for significantly intense reflections | 0.05654 |
| Weighted residual factors for significantly intense reflections | 0.10104 |
| Weighted residual factors for all reflections included in the refinement | 0.02313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.776 |
| Diffraction radiation wavelength | 1.54175 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179654 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07. |
4510718.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4510718.cif |
| 113128 | 2014-05-08 | cif/ Adding structures of 4510718 via cif-deposit CGI script. |
4510718.cif |
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Users of the data should acknowledge the original authors of the
structural data.