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Information card for entry 2238735
Preview
| Coordinates | 2238735.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate |
|---|---|
| Formula | C17 H19 N O3 S2 |
| Calculated formula | C17 H19 N O3 S2 |
| SMILES | COc1ccc2c(c1)c(CSC(=S)N1CCCCC1)cc(=O)o2 |
| Title of publication | (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate |
| Authors of publication | Kumar, K. Mahesh; Vinduvahini, M.; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1683 |
| a | 6.9731 ± 0.0002 Å |
| b | 10.231 ± 0.0003 Å |
| c | 11.9955 ± 0.0003 Å |
| α | 92.024 ± 0.001° |
| β | 90.176 ± 0.001° |
| γ | 106.497 ± 0.001° |
| Cell volume | 819.96 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238735.cif |
| 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. |
2238735.cif |
| 91143 | 2013-12-09 | cif/ Adding structures of 2238735 via cif-deposit CGI script. |
2238735.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.