Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239688
Preview
| Coordinates | 2239688.cif |
|---|---|
| Structure factors | 2239688.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2,6-bis(4-chlorophenyl)-1-isocyano-4-oxocyclohexanecarboxylate |
|---|---|
| Formula | C22 H19 Cl2 N O3 |
| Calculated formula | C22 H19 Cl2 N O3 |
| SMILES | Clc1ccc([C@H]2C([N]#[C])([C@H](c3ccc(Cl)cc3)CC(=O)C2)C(=O)OCC)cc1.Clc1ccc([C@@H]2C([N]#[C])([C@@H](c3ccc(Cl)cc3)CC(=O)C2)C(=O)OCC)cc1 |
| Title of publication | Ethyl 2,6-bis(4-chlorophenyl)-1-isocyano-4-oxocyclohexanecarboxylate |
| Authors of publication | Zhang, Dawei; Yang, Peng; Liu, Wei; Li, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o802 |
| a | 21.698 ± 0.0017 Å |
| b | 11.077 ± 0.0019 Å |
| c | 17.515 ± 0.003 Å |
| α | 90° |
| β | 104.535 ± 0.002° |
| γ | 90° |
| Cell volume | 4075 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239688.cif 2239688.hkl |
| 181315 | 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 2/23/96. |
2239688.cif 2239688.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. |
2239688.cif 2239688.hkl |
| 118125 | 2014-06-26 | cif/ hkl/ Adding structures of 2239688 via cif-deposit CGI script. |
2239688.cif 2239688.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.