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Information card for entry 2229030
Preview
| Coordinates | 2229030.cif |
|---|---|
| Structure factors | 2229030.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>RS</i>,6<i>SR</i>)-Ethyl 4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
|---|---|
| Formula | C21 H17 Cl2 F O3 |
| Calculated formula | C21 H17 Cl2 F O3 |
| SMILES | CCOC(=O)[C@@H]1C(=O)C=C(C[C@H]1c1ccc(cc1)F)c1ccc(cc1Cl)Cl.CCOC(=O)[C@H]1C(=O)C=C(C[C@@H]1c1ccc(cc1)F)c1ccc(cc1Cl)Cl |
| Title of publication | (1<i>RS</i>,6<i>SR</i>)-Ethyl 4-(2,4-dichlorophenyl)-6-(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 | o445 - o446 |
| a | 32.321 ± 0.005 Å |
| b | 5.437 ± 0.002 Å |
| c | 22.309 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3920.3 ± 1.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (current) | 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. |
2229030.cif 2229030.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. |
2229030.cif 2229030.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229030.cif 2229030.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. | 2229030.cif 2229030.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229030.cif 2229030.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229030.cif 2229030.hkl |
| 12048 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229030 via cif-deposit CGI script. |
2229030.cif |
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Users of the data should acknowledge the original authors of the
structural data.