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Information card for entry 4036405
Preview
| Coordinates | 4036405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 15097a |
|---|---|
| Formula | C12 H14 N2 O4 S2 |
| Calculated formula | C12 H14 N2 O4 S2 |
| SMILES | CCOC(=O)NC(=O)SSC(=O)N(C)c1ccccc1 |
| Title of publication | Unexpectedly Stable (Chlorocarbonyl)(N-ethoxycarbonylcarbamoyl)disulfane, and Related Compounds That Model the Zumach-Weiss-Kühle (ZWK) Reaction for Synthesis of 1,2,4-Dithiazolidine-3,5-diones. |
| Authors of publication | Barany, George; Britton, Doyle; Chen, Lin; Hammer, Robert P.; Henley, Matthew J.; Schrader, Alex M.; Young, Jr, Victor G |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 22 |
| Pages of publication | 11313 - 11321 |
| a | 7.2854 ± 0.0003 Å |
| b | 8.4243 ± 0.0003 Å |
| c | 12.9967 ± 0.0005 Å |
| α | 100.849 ± 0.001° |
| β | 94.925 ± 0.001° |
| γ | 113.418 ± 0.001° |
| Cell volume | 707.36 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234641 (current) | 2019-11-23 | cif/ Adding structures of 4036402, 4036403, 4036404, 4036405 via cif-deposit CGI script. |
4036405.cif |
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Users of the data should acknowledge the original authors of the
structural data.