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Information card for entry 2242296
Preview
| Coordinates | 2242296.cif |
|---|---|
| Structure factors | 2242296.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | <i>N</i>-[2-(Cyclohexylsulfanyl)ethyl]quinolinic acid imide |
|---|---|
| Chemical name | 6-[2-(Cyclohexylsulfanyl)ethyl]-5<i>H</i>-pyrrolo[3,4-<i>b</i>]pyridine-5,7(6<i>H</i>)-dione |
| Formula | C15 H18 N2 O2 S |
| Calculated formula | C15 H18 N2 O2 S |
| SMILES | S(CCN1C(=O)c2ncccc2C1=O)C1CCCCC1 |
| Title of publication | Crystal structure of <i>N</i>-[2-(cyclohexylsulfanyl)ethyl]quinolinic acid imide |
| Authors of publication | Park, Hyunjin; Choi, Myong Yong; Moon, Cheol Joo; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1372 - 1374 |
| a | 5.5322 ± 0.0002 Å |
| b | 7.8707 ± 0.0003 Å |
| c | 32.9092 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1432.94 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 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. |
2242296.cif 2242296.hkl |
| 199970 | 2017-08-26 | cif/ hkl/ Adding structures of 2242296 via cif-deposit CGI script. |
2242296.cif 2242296.hkl |
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Users of the data should acknowledge the original authors of the
structural data.