Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239368
Preview
| Coordinates | 2239368.cif |
|---|---|
| Structure factors | 2239368.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>O</i>-Ethyl <i>S</i>-{(<i>S</i>)-1-oxo-1-[(<i>R</i>)-2-oxo-4-phenyloxazolidin-3-yl]propan-2-yl} carbonodithioate |
|---|---|
| Formula | C15 H17 N O4 S2 |
| Calculated formula | C15 H17 N O4 S2 |
| SMILES | CCOC(=S)S[C@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)C |
| Title of publication | <i>O</i>-Ethyl <i>S</i>-{(<i>S</i>)-1-oxo-1-[(<i>R</i>)-2-oxo-4-phenyloxazolidin-3-yl]propan-2-yl} carbonodithioate |
| Authors of publication | García-Merinos, J. Pablo; López-Ruiz, Heraclio; López, Yliana; Rojas-Lima, Susana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o584 - o585 |
| a | 10.8558 ± 0.0015 Å |
| b | 6.1867 ± 0.0009 Å |
| c | 12.3057 ± 0.0017 Å |
| α | 90° |
| β | 94.911 ± 0.004° |
| γ | 90° |
| Cell volume | 823.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1195 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239368.cif 2239368.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239368.cif 2239368.hkl |
| 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. |
2239368.cif 2239368.hkl |
| 110442 | 2014-04-19 | cif/ hkl/ Adding structures of 2239368 via cif-deposit CGI script. |
2239368.cif 2239368.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.