Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233807
Preview
| Coordinates | 2233807.cif |
|---|---|
| Structure factors | 2233807.hkl |
| Original IUCr paper | HTML |
| Chemical name | (6<i>Z</i>)-3,5-Bis(4-fluorophenyl)-6-(1-hydroxyethylidene)cyclohex-2-en-1-one |
|---|---|
| Formula | C20 H16 F2 O2 |
| Calculated formula | C20 H16 F2 O2 |
| SMILES | Fc1ccc(C2/C(C(=O)C=C(C2)c2ccc(F)cc2)=C(/O)C)cc1 |
| Title of publication | (6<i>Z</i>)-3,5-Bis(4-fluorophenyl)-6-(1-hydroxyethylidene)cyclohex-2-en-1-one |
| Authors of publication | Jasinski, Jerry P.; Golen, James A.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o638 - o639 |
| a | 17.663 ± 0.002 Å |
| b | 6.2371 ± 0.0006 Å |
| c | 15.2357 ± 0.0016 Å |
| α | 90° |
| β | 107.717 ± 0.013° |
| γ | 90° |
| Cell volume | 1598.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181260 (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 2/23/38. |
2233807.cif 2233807.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. |
2233807.cif 2233807.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233807.cif 2233807.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. | 2233807.cif 2233807.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233807.cif 2233807.hkl |
| 51058 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233807 via cif-deposit CGI script. |
2233807.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.