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Information card for entry 2242004
Preview
| Coordinates | 2242004.cif |
|---|---|
| Structure factors | 2242004.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Chloro-3-methyl-<i>r</i>-2,<i>c</i>-6-bis(4-chlorophenyl)piperidin-4-one |
|---|---|
| Formula | C18 H16 Cl3 N O |
| Calculated formula | C18 H16 Cl3 N O |
| SMILES | Cl[C@]1(C(=O)C[C@H](N[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1)C.Cl[C@@]1(C(=O)C[C@@H](N[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1)C |
| Title of publication | Crystal structures of three 3-chloro-3-methyl-2,6-diarylpiperidin-4-ones |
| Authors of publication | Arulraj, R.; Sivakumar, S.; Kaur, Manpreet; Thiruvalluvar, A.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 107 - 111 |
| a | 13.243 ± 0.0004 Å |
| b | 22.3945 ± 0.0006 Å |
| c | 5.81947 ± 0.00014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1725.88 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242004.cif 2242004.hkl |
| 190000 | 2017-01-07 | cif/ hkl/ Adding structures of 2242002, 2242003, 2242004 via cif-deposit CGI script. |
2242004.cif 2242004.hkl |
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Users of the data should acknowledge the original authors of the
structural data.