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Information card for entry 2239762
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| Coordinates | 2239762.cif |
|---|---|
| Structure factors | 2239762.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2,6-bis(4-bromophenyl)-1-isocyano-4-oxocyclohexanecarboxylate |
|---|---|
| Formula | C22 H19 Br2 N O3 |
| Calculated formula | C22 H19 Br2 N O3 |
| SMILES | Brc1ccc([C@@H]2CC(=O)C[C@H](C2([N]#[C])C(=O)OCC)c2ccc(Br)cc2)cc1.Brc1ccc([C@H]2CC(=O)C[C@@H](C2([N]#[C])C(=O)OCC)c2ccc(Br)cc2)cc1 |
| Title of publication | Ethyl 2,6-bis(4-bromophenyl)-1-isocyano-4-oxocyclohexanecarboxylate |
| Authors of publication | Zhang, Dawei; Hao, Linlin; Li, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o856 |
| a | 21.992 ± 0.0017 Å |
| b | 11.075 ± 0.0019 Å |
| c | 17.648 ± 0.003 Å |
| α | 90° |
| β | 103.56 ± 0.002° |
| γ | 90° |
| Cell volume | 4178.6 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2239762.cif 2239762.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239762.cif 2239762.hkl |
| 181316 | 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 2/23/97. |
2239762.cif 2239762.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. |
2239762.cif 2239762.hkl |
| 120013 | 2014-07-11 | cif/ hkl/ Adding structures of 2239762 via cif-deposit CGI script. |
2239762.cif 2239762.hkl |
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Users of the data should acknowledge the original authors of the
structural data.