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Information card for entry 2237597
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| Coordinates | 2237597.cif |
|---|---|
| Structure factors | 2237597.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | N-Dichloroacetyl-t-3,t-5-dimethyl-r-2,c-6-diphenylpiperidin-4-one |
|---|---|
| Chemical name | 1-Dichloroacetyl-<i>t</i>-3,<i>t</i>-5-dimethyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-4-one |
| Formula | C21 H21 Cl2 N O2 |
| Calculated formula | C21 H21 Cl2 N O2 |
| SMILES | [C@H]1([C@H](C(=O)[C@H]([C@H](c2ccccc2)N1C(=O)C(Cl)Cl)C)C)c1ccccc1 |
| Title of publication | 1-Dichloroacetyl-<i>t</i>-3,<i>t</i>-5-dimethyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-4-one |
| Authors of publication | Sugumar, P.; Kayalvizhi, R.; Mini, R.; Ponnuswamy, S.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o609 |
| a | 8.278 ± 0.002 Å |
| b | 9.714 ± 0.003 Å |
| c | 11.847 ± 0.003 Å |
| α | 90° |
| β | 90.578 ± 0.009° |
| γ | 90° |
| Cell volume | 952.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237597.cif 2237597.hkl |
| 181297 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75. |
2237597.cif 2237597.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237597.cif 2237597.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237597.cif 2237597.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237597.cif 2237597.hkl |
| 85328 | 2013-05-07 | cif/ Adding structures of 2237597 via cif-deposit CGI script. |
2237597.cif |
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Users of the data should acknowledge the original authors of the
structural data.