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Information card for entry 2311343
Preview
| Coordinates | 2311343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-Hydroxyethyl)-2-methylsulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate |
|---|---|
| Formula | C10 H14 Cl N3 O4 S |
| Calculated formula | C10 H14 Cl N3 O4 S |
| SMILES | [Cl-].S(c1n(c2c([nH+]1)cc(N(=O)=O)cc2)CCO)C.O |
| Title of publication | Crystal structure of 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate. |
| Authors of publication | Abou, Akoun; Coulibali, Siomenan; Kakou-Yao, Rita; Zoueu, T Jérémie; Tenon, A. Jules |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | Pt 9 |
| Pages of publication | 1356 - 1359 |
| a | 8.8587 ± 0.0005 Å |
| b | 22.1427 ± 0.0008 Å |
| c | 7.1657 ± 0.0002 Å |
| α | 90° |
| β | 108.497 ± 0.003° |
| γ | 90° |
| Cell volume | 1332.98 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311343.cif |
| 245810 | 2019-12-25 | cif/ Adding structures of 2311343 via cif-deposit CGI script. |
2311343.cif |
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Users of the data should acknowledge the original authors of the
structural data.