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Information card for entry 2240051
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| Coordinates | 2240051.cif |
|---|---|
| Structure factors | 2240051.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Chloroacetyl)-2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one |
|---|---|
| Formula | C21 H20 Cl F2 N O2 |
| Calculated formula | C21 H20 Cl F2 N O2 |
| SMILES | [C@H]1(C(C(=O)C[C@H](c2ccc(cc2)F)N1C(=O)CCl)(C)C)c1ccc(cc1)F.[C@@H]1(C(C(=O)C[C@@H](c2ccc(cc2)F)N1C(=O)CCl)(C)C)c1ccc(cc1)F |
| Title of publication | Crystal structure of 1-(2-chloroacetyl)-2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one |
| Authors of publication | Jothivel, S.; Kotoky, Jibon; Kabilan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 262 - 264 |
| a | 13.527 ± 0.0003 Å |
| b | 10.015 ± 0.0002 Å |
| c | 15.256 ± 0.0003 Å |
| α | 90° |
| β | 113.803 ± 0.001° |
| γ | 90° |
| Cell volume | 1890.97 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240051.cif 2240051.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240051.cif 2240051.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240051.cif 2240051.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240051.cif 2240051.hkl |
| 125059 | 2014-10-08 | cif/ hkl/ Adding structures of 2240051 via cif-deposit CGI script. |
2240051.cif 2240051.hkl |
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Users of the data should acknowledge the original authors of the
structural data.