Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236411
Preview
| Coordinates | 2236411.cif |
|---|---|
| Structure factors | 2236411.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-{(1<i>Z</i>)-1-[(6-Chloropyridin-3-ylmethyl)(ethyl)amino]-3-(3- chlorophenyl)-2-nitro-5-oxohex-1-enyl}-<i>N</i>-methylacetamide |
|---|---|
| Formula | C23 H26 Cl2 N4 O4 |
| Calculated formula | C23 H26 Cl2 N4 O4 |
| SMILES | c1(ccc(cn1)CN(CC)/C(=C(/C(CC(=O)C)c1cccc(c1)Cl)N(=O)=O)N(C)C(=O)C)Cl |
| Title of publication | <i>N</i>-{(1<i>Z</i>)-1-[(6-Chloropyridin-3-ylmethyl)(ethyl)amino]-3-(3-chlorophenyl)-2-nitro-5-oxohex-1-enyl}-<i>N</i>-methylacetamide |
| Authors of publication | Sun, Chuan-Wen; Wu, Ying; Wang, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3229 |
| a | 7.7948 ± 0.0013 Å |
| b | 12.649 ± 0.002 Å |
| c | 13.021 ± 0.002 Å |
| α | 91.364 ± 0.003° |
| β | 98.765 ± 0.002° |
| γ | 107.878 ± 0.003° |
| Cell volume | 1204.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.172 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (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 2/23/64. |
2236411.cif 2236411.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. |
2236411.cif 2236411.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236411.cif 2236411.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. | 2236411.cif 2236411.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236411.cif 2236411.hkl |
| 69981 | 2012-12-21 | cif/ Adding structures of 2236411 via cif-deposit CGI script. |
2236411.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.