Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230479
Preview
| Coordinates | 2230479.cif |
|---|---|
| Structure factors | 2230479.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>E</i>,5<i>E</i>)-1-Acryloyl-3,5-bis(2,4-dichlorobenzylidene)piperidin-4-one hemihydrate |
|---|---|
| Formula | C22 H16 Cl4 N O2.5 |
| Calculated formula | C22 H16 Cl4 N O2.5 |
| SMILES | C=CC(=O)N1CC(=C\c2ccc(cc2Cl)Cl)/C(=O)/C(=C/c2ccc(cc2Cl)Cl)C1.O |
| Title of publication | (3<i>E</i>,5<i>E</i>)-1-Acryloyl-3,5-bis(2,4-dichlorobenzylidene)piperidin-4-one hemihydrate |
| Authors of publication | Basiri, Alireza; Murugaiyah, Vikneswaran; Osman, Hasnah; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1301 - o1302 |
| a | 27.0296 ± 0.0012 Å |
| b | 11.3031 ± 0.0005 Å |
| c | 18.958 ± 0.0014 Å |
| α | 90° |
| β | 133.807 ± 0.002° |
| γ | 90° |
| Cell volume | 4180 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1078 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (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 2/23/04. |
2230479.cif 2230479.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. |
2230479.cif 2230479.hkl |
| 127281 | 2014-11-12 | cif/2 Fixing a few Z values and formulae |
2230479.cif 2230479.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230479.cif 2230479.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. | 2230479.cif 2230479.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230479.cif 2230479.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230479.cif 2230479.hkl |
| 22467 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230479 via cif-deposit CGI script. |
2230479.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.