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Information card for entry 2239597
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| Coordinates | 2239597.cif |
|---|---|
| Structure factors | 2239597.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-Methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate monohydrate |
|---|---|
| Formula | C11 H15 N O4 S2 |
| Calculated formula | C11 H15 N O4 S2 |
| SMILES | C(CC[n+]1c(C)sc2ccccc12)S(=O)(=O)[O-].O |
| Title of publication | 3-(2-Methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate monohydrate |
| Authors of publication | Zhang, Guo-Cui; Kong, Ming; Li, Sheng-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o714 |
| a | 10.936 ± 0.005 Å |
| b | 8.708 ± 0.005 Å |
| c | 13.794 ± 0.005 Å |
| α | 90° |
| β | 109.529 ± 0.005° |
| γ | 90° |
| Cell volume | 1238 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239597.cif 2239597.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239597.cif 2239597.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239597.cif 2239597.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239597.cif 2239597.hkl |
| 114417 | 2014-05-24 | cif/ hkl/ Adding structures of 2239597 via cif-deposit CGI script. |
2239597.cif 2239597.hkl |
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