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Information card for entry 8103113
Preview
| Coordinates | 8103113.cif |
|---|---|
| External links | PubChem |
| Chemical name | 1-(2-methyl-5-nitroimidazol-1-yl)propane-2-thiol, C~17~H~11~N~3~O~2~S |
|---|---|
| Formula | C7 H11 N3 O2 S |
| Calculated formula | C7 H11 N3 O2 S |
| SMILES | SC(Cn1c(N(=O)=O)cnc1C)C |
| Title of publication | Crystal structure of 1-(2-methyl-5-nitroimidazol-1-yl)propane-2-thiol, C7H11N3O2S |
| Authors of publication | Ya-Jun Cai; Lei Sun; Hai-Liang Zhu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 133 |
| a | 6.534 ± 0.0007 Å |
| b | 7.549 ± 0.0007 Å |
| c | 9.724 ± 0.0009 Å |
| α | 92.889 ± 0.002° |
| β | 96.163 ± 0.002° |
| γ | 102.709 ± 0.002° |
| Cell volume | 463.83 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103113.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103113.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103113.cif |
| 29055 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103113 via cif-deposit CGI script. |
8103113.cif |
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