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Information card for entry 2236225
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| Coordinates | 2236225.cif |
|---|---|
| Structure factors | 2236225.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
|---|---|
| Formula | C21 H18 Br F O3 |
| Calculated formula | C21 H18 Br F O3 |
| SMILES | CCOC(=O)C1C(=O)C=C(CC1c1ccc(cc1)Br)c1ccc(cc1)F |
| Title of publication | Ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
| Authors of publication | Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Sapnakumari, M.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2917 - o2918 |
| a | 11.8886 ± 0.0005 Å |
| b | 13.3481 ± 0.0005 Å |
| c | 13.4128 ± 0.0005 Å |
| α | 77.214 ± 0.003° |
| β | 66.757 ± 0.004° |
| γ | 87.856 ± 0.003° |
| Cell volume | 1904.27 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1133 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (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 2/23/62. |
2236225.cif 2236225.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. |
2236225.cif 2236225.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236225.cif 2236225.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. | 2236225.cif 2236225.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236225.cif 2236225.hkl |
| 69794 | 2012-12-21 | cif/ Adding structures of 2236225 via cif-deposit CGI script. |
2236225.cif |
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Users of the data should acknowledge the original authors of the
structural data.