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Information card for entry 2241033
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| Coordinates | 2241033.cif |
|---|---|
| Structure factors | 2241033.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Methylsulfanyl-1-(thiomorpholin-4-yl)ethanone |
|---|---|
| Formula | C7 H13 N O S2 |
| Calculated formula | C7 H13 N O S2 |
| SMILES | S1CCN(CC1)C(=O)CSC |
| Title of publication | Crystal structure of 2-methylsulfanyl-1-(thiomorpholin-4-yl)ethanone |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o679 |
| a | 15.0461 ± 0.0015 Å |
| b | 6.1525 ± 0.0006 Å |
| c | 10.4751 ± 0.001 Å |
| α | 90° |
| β | 107.581 ± 0.006° |
| γ | 90° |
| Cell volume | 924.4 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
2241033.cif 2241033.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241033.cif 2241033.hkl |
| 153593 | 2015-08-22 | cif/ hkl/ Adding structures of 2241033 via cif-deposit CGI script. |
2241033.cif 2241033.hkl |
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Users of the data should acknowledge the original authors of the
structural data.