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Information card for entry 2242002
Preview
| Coordinates | 2242002.cif |
|---|---|
| Structure factors | 2242002.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Chloro-3-methyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-4-one |
|---|---|
| Formula | C18 H18 Cl N O |
| Calculated formula | C18 H18 Cl N O |
| SMILES | Cl[C@@]1(C(=O)C[C@@H](N[C@@H]1c1ccccc1)c1ccccc1)C.Cl[C@]1(C(=O)C[C@H](N[C@H]1c1ccccc1)c1ccccc1)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 | 6.715 ± 0.0006 Å |
| b | 10.9591 ± 0.0013 Å |
| c | 11.1704 ± 0.001 Å |
| α | 72.162 ± 0.009° |
| β | 79.721 ± 0.007° |
| γ | 76.873 ± 0.008° |
| Cell volume | 756.79 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2242002.cif 2242002.hkl |
| 190000 | 2017-01-07 | cif/ hkl/ Adding structures of 2242002, 2242003, 2242004 via cif-deposit CGI script. |
2242002.cif 2242002.hkl |
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Users of the data should acknowledge the original authors of the
structural data.