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Information card for entry 2228834
Preview
| Coordinates | 2228834.cif |
|---|---|
| Structure factors | 2228834.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-enecarboxylate |
|---|---|
| Formula | C18 H22 Cl N O3 |
| Calculated formula | C18 H22 Cl N O3 |
| SMILES | Clc1ccc(NC2=CC(=O)[C@H]([C@@H](C2)C)C(=O)OC(C)(C)C)cc1.Clc1ccc(NC2=CC(=O)[C@@H]([C@H](C2)C)C(=O)OC(C)(C)C)cc1 |
| Title of publication | <i>tert</i>-Butyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-enecarboxylate |
| Authors of publication | Alexander, Mariano S.; North, Henry; Scott, Kenneth R.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o224 |
| a | 11.0801 ± 0.0003 Å |
| b | 10.9095 ± 0.0003 Å |
| c | 29.2474 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3535.38 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1636 |
| Weighted residual factors for all reflections included in the refinement | 0.1717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228834.cif 2228834.hkl |
| 181209 | 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 2/22/88. |
2228834.cif 2228834.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. |
2228834.cif 2228834.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228834.cif 2228834.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. | 2228834.cif 2228834.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228834.cif 2228834.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228834.cif 2228834.hkl |
| 10036 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228834 via cif-deposit CGI script. |
2228834.cif |
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Users of the data should acknowledge the original authors of the
structural data.