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Information card for entry 2240198
Preview
| Coordinates | 2240198.cif |
|---|---|
| Structure factors | 2240198.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2<i>S</i>,4<i>S</i>)-5,5-Dimethyl-2-(pyridin-2-yl)-1,3-thiazolidine-4-carboxylic acid |
|---|---|
| Formula | C11 H14 N2 O2 S |
| Calculated formula | C11 H14 N2 O2 S |
| SMILES | S1[C@H](N[C@H](C1(C)C)C(=O)O)c1ncccc1 |
| Title of publication | Crystal structure of (2<i>S</i>,4<i>S</i>)-5,5-dimethyl-2-(pyridin-2-yl)-1,3-thiazolidine-4-carboxylic acid |
| Authors of publication | Laskar, Payel; Kuwamura, Naoto; Yoshinari, Nobuto; Konno, Takumi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1264 |
| a | 7.906 ± 0.004 Å |
| b | 11.306 ± 0.005 Å |
| c | 13.504 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1207.1 ± 1 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240198.cif 2240198.hkl |
| 181901 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240198.cif 2240198.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240198.cif 2240198.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240198.cif 2240198.hkl |
| 127321 | 2014-11-15 | cif/ hkl/ Adding structures of 2240198 via cif-deposit CGI script. |
2240198.cif 2240198.hkl |
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Users of the data should acknowledge the original authors of the
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