Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238491
Preview
| Coordinates | 2238491.cif |
|---|---|
| Structure factors | 2238491.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Oxo-2-(2-oxo-2<i>H</i>-chromen-3-yl)ethyl diethyldithiocarbamate |
|---|---|
| Formula | C16 H17 N O3 S2 |
| Calculated formula | C16 H17 N O3 S2 |
| SMILES | CCN(C(=S)SCC(=O)c1cc2ccccc2oc1=O)CC |
| Title of publication | 2-Oxo-2-(2-oxo-2<i>H</i>-chromen-3-yl)ethyl diethyldithiocarbamate |
| Authors of publication | Meenakshi, T. G.; Devarajegowda, H. C.; Kumar, K. Mahesh; Kotresh, O.; Devaru, Venkatesh B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1454 |
| a | 16.3379 ± 0.0005 Å |
| b | 9.6445 ± 0.0003 Å |
| c | 20.5078 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3231.43 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238491.cif 2238491.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. |
2238491.cif 2238491.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238491.cif 2238491.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238491.cif 2238491.hkl |
| 88626 | 2013-10-02 | cif/ Adding structures of 2238491 via cif-deposit CGI script. |
2238491.cif |
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.