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Information card for entry 4510356
Preview
| Coordinates | 4510356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-Hydroxy-2-(toluene-4-sulfonylamino)-propionic acid |
|---|---|
| Chemical name | 3-Hydroxy-2-(toluene-4-sulfonylamino)-propionic acid |
| Formula | C10 H13 N O5 S |
| Calculated formula | C10 H13 N O5 S |
| SMILES | S(=O)(=O)(N[C@H](C(=O)O)CO)c1ccc(cc1)C |
| Title of publication | A Possible Route toward Expert Systems in Supramolecular Chemistry: 2-Periodic H-Bond Patterns in Molecular Crystals |
| Authors of publication | Zolotarev, Pavel N.; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Al-amshany, Zahra M.; Blatov, Vladislav A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1938 |
| a | 4.9709 ± 0.0002 Å |
| b | 9.7703 ± 0.0005 Å |
| c | 24.2865 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1179.53 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4510356.cif |
| 179650 | 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 4/51/03. |
4510356.cif |
| 109054 | 2014-04-07 | cif/ Adding structures of 4510356 via cif-deposit CGI script. |
4510356.cif |
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Users of the data should acknowledge the original authors of the
structural data.