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Information card for entry 2228388
Preview
| Coordinates | 2228388.cif |
|---|---|
| Structure factors | 2228388.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>tert</i>-Butyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate |
|---|---|
| Formula | C19 H22 F3 N O4 |
| Calculated formula | C19 H22 F3 N O4 |
| SMILES | C[C@H]1CC(=CC(=O)[C@@H]1C(=O)OC(C)(C)C)Nc1ccc(cc1)OC(F)(F)F.C[C@@H]1CC(=CC(=O)[C@H]1C(=O)OC(C)(C)C)Nc1ccc(cc1)OC(F)(F)F |
| Title of publication | <i>tert</i>-Butyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate |
| Authors of publication | Alexander, Mariano S.; North, Henry; Scott, Kenneth R.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3229 |
| a | 13.7896 ± 0.0003 Å |
| b | 12.082 ± 0.0002 Å |
| c | 11.0023 ± 0.0002 Å |
| α | 90° |
| β | 91.1978 ± 0.0018° |
| γ | 90° |
| Cell volume | 1832.65 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1547 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (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 2/22/83. |
2228388.cif 2228388.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. |
2228388.cif 2228388.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228388.cif 2228388.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. | 2228388.cif 2228388.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228388.cif 2228388.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228388.cif 2228388.hkl |
| 5782 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228382, 2228383, 2228384, 2228385, 2228386, 2228387, 2228388, 2228389, 2228390, 2228391 via cif-deposit CGI script. |
2228388.cif |
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