Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230005
Preview
| Coordinates | 2230005.cif |
|---|---|
| Structure factors | 2230005.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-1-{4-[(<i>E</i>)-3-Chlorobenzylideneamino]phenyl}- 3-(3-chlorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C22 H15 Cl2 N O |
| Calculated formula | C22 H15 Cl2 N O |
| SMILES | c1(cc(ccc1)Cl)/C=C/C(=O)c1ccc(cc1)/N=C/c1cccc(c1)Cl |
| Title of publication | (<i>E</i>)-1-{4-[(<i>E</i>)-3-Chlorobenzylideneamino]phenyl}-3-(3-chlorophenyl)prop-2-en-1-one |
| Authors of publication | Cheng, Jian-Ming; Zheng, Yun-Feng; Peng, Guo-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1217 |
| a | 17.454 ± 0.004 Å |
| b | 6.111 ± 0.0012 Å |
| c | 17.179 ± 0.003 Å |
| α | 90° |
| β | 100.32 ± 0.03° |
| γ | 90° |
| Cell volume | 1802.7 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230005.cif 2230005.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230005.cif 2230005.hkl |
| 181222 | 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 2/23/00. |
2230005.cif 2230005.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. |
2230005.cif 2230005.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230005.cif 2230005.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. | 2230005.cif 2230005.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230005.cif 2230005.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230005.cif 2230005.hkl |
| 20070 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230005 via cif-deposit CGI script. |
2230005.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.