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Information card for entry 2240425
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| Coordinates | 2240425.cif |
|---|---|
| Structure factors | 2240425.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(2-Chloroacetyl)-3,3-dimethyl-2,6-di-<i>p</i>-tolylpiperidin-4-one |
|---|---|
| Formula | C23 H26 Cl N O2 |
| Calculated formula | C23 H26 Cl N O2 |
| SMILES | Cc1ccc(cc1)[C@@H]1CC(=O)C([C@H](c2ccc(cc2)C)N1C(=O)CCl)(C)C.Cc1ccc(cc1)[C@H]1CC(=O)C([C@@H](c2ccc(cc2)C)N1C(=O)CCl)(C)C |
| Title of publication | Crystal structure of 1-(2-chloroacetyl)-3,3-dimethyl-2,6-di-<i>p</i>-tolylpiperidin-4-one |
| Authors of publication | Jothivel, S.; Kotoky, Jibon; Kabilan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o173 - o174 |
| a | 18.7923 ± 0.0006 Å |
| b | 18.8289 ± 0.0005 Å |
| c | 11.6689 ± 0.0003 Å |
| α | 90° |
| β | 93.162 ± 0.002° |
| γ | 90° |
| Cell volume | 4122.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240425.cif 2240425.hkl |
| 181324 | 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 2/24/04. |
2240425.cif 2240425.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. |
2240425.cif 2240425.hkl |
| 131803 | 2015-02-13 | cif/ hkl/ Adding structures of 2240425 via cif-deposit CGI script. |
2240425.cif 2240425.hkl |
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Users of the data should acknowledge the original authors of the
structural data.