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Information card for entry 2239604
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| Coordinates | 2239604.cif |
|---|---|
| Structure factors | 2239604.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1,3-Dimethyl-2,6-diphenylpiperidin-4-one <i>O</i>-(phenoxycarbonyl)oxime |
|---|---|
| Formula | C26 H26 N2 O3 |
| Calculated formula | C26 H26 N2 O3 |
| SMILES | O=C(Oc1ccccc1)O/N=C1\C[C@H](c2ccccc2)N([C@@H]([C@H]1C)c1ccccc1)C.O=C(Oc1ccccc1)O/N=C1\C[C@@H](c2ccccc2)N([C@H]([C@@H]1C)c1ccccc1)C |
| Title of publication | (<i>E</i>)-1,3-Dimethyl-2,6-diphenylpiperidin-4-one <i>O</i>-(phenoxycarbonyl)oxime |
| Authors of publication | Raghuvarman, B.; Sivakumar, R.; Gokula Krishnan, K.; Thanikachalam, V.; Aravindhan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o713 |
| a | 16.2004 ± 0.0012 Å |
| b | 11.9587 ± 0.001 Å |
| c | 11.3601 ± 0.0007 Å |
| α | 90° |
| β | 102.547 ± 0.002° |
| γ | 90° |
| Cell volume | 2148.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.099 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239604.cif 2239604.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239604.cif 2239604.hkl |
| 181315 | 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 2/23/96. |
2239604.cif 2239604.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. |
2239604.cif 2239604.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239604.cif 2239604.hkl |
| 114424 | 2014-05-24 | cif/ hkl/ Adding structures of 2239604 via cif-deposit CGI script. |
2239604.cif 2239604.hkl |
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Users of the data should acknowledge the original authors of the
structural data.