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Information card for entry 2238888
Preview
| Coordinates | 2238888.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
|---|---|
| Formula | C21 H18 Cl F O3 |
| Calculated formula | C21 H18 Cl F O3 |
| Title of publication | Ethyl 6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
| Authors of publication | Sapnakumari, M.; Narayana, B.; Yathirajan, H.S.; Jasinski, Jerry P.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1839 - o1840 |
| a | 11.6611 ± 0.0005 Å |
| b | 13.1823 ± 0.0005 Å |
| c | 13.2251 ± 0.0005 Å |
| α | 77.25 ± 0.003° |
| β | 87.32 ± 0.003° |
| γ | 67.342 ± 0.004° |
| Cell volume | 1828.15 ± 0.14 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
2238888.cif |
| 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. |
2238888.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238888.cif |
| 92254 | 2014-01-12 | cif/ Adding structures of 2238888 via cif-deposit CGI script. |
2238888.cif |
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Users of the data should acknowledge the original authors of the
structural data.