Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228961
Preview
| Coordinates | 2228961.cif |
|---|---|
| Structure factors | 2228961.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 1,1-dioxo-3,5-bis(pyridin-2-yl)-1λ^6^,4-thiomorpholine-2,6-dicarboxylate |
|---|---|
| Formula | C20 H23 N3 O6 S |
| Calculated formula | C20 H23 N3 O6 S |
| SMILES | CCOC(=O)[C@H]1[C@H](N[C@H]([C@@H](S1(=O)=O)C(=O)OCC)c1ccccn1)c1ccccn1.CCOC(=O)[C@@H]1[C@@H](N[C@@H]([C@H](S1(=O)=O)C(=O)OCC)c1ccccn1)c1ccccn1 |
| Title of publication | Diethyl 1,1-dioxo-3,5-bis(pyridin-2-yl)-1λ^6^,4-thiomorpholine-2,6-dicarboxylate |
| Authors of publication | Sugumar, P.; Edayadulla, N.; Ramesh, P.; Ramesh, P.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o305 |
| a | 20.7258 ± 0.0013 Å |
| b | 8.3921 ± 0.0005 Å |
| c | 24.4923 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4260 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228961.cif 2228961.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228961.cif 2228961.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2228961.cif 2228961.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228961.cif 2228961.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228961.cif 2228961.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228961.cif 2228961.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228961.cif 2228961.hkl |
| 11979 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228961 via cif-deposit CGI script. |
2228961.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.