Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229027
Preview
| Coordinates | 2229027.cif |
|---|---|
| Structure factors | 2229027.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>RS</i>,6<i>SR</i>)-Ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
|---|---|
| Formula | C21 H18 F2 O3 |
| Calculated formula | C21 H18 F2 O3 |
| SMILES | [C@@H]1(C(=O)OCC)C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1.[C@H]1(C(=O)OCC)C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1 |
| Title of publication | (1<i>RS</i>,6<i>SR</i>)-Ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
| Authors of publication | Dutkiewicz, Grzegorz; Narayana, B.; Veena, K.; Yathirajan, H. S.; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o336 |
| a | 11.062 ± 0.002 Å |
| b | 11.675 ± 0.003 Å |
| c | 13.854 ± 0.003 Å |
| α | 90° |
| β | 92.89 ± 0.02° |
| γ | 90° |
| Cell volume | 1787 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0862 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1569 |
| Weighted residual factors for all reflections included in the refinement | 0.1682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229027.cif 2229027.hkl |
| 181211 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229027.cif 2229027.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229027.cif 2229027.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229027.cif 2229027.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. | 2229027.cif 2229027.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229027.cif 2229027.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229027.cif 2229027.hkl |
| 12045 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229027 via cif-deposit CGI script. |
2229027.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.