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Information card for entry 2239322
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| Coordinates | 2239322.cif |
|---|---|
| Structure factors | 2239322.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-Isopropyl-1-methyl-2,6-diphenylpiperidin-4-one <i>O</i>-nicotinoyl oxime |
|---|---|
| Formula | C27 H29 N3 O2 |
| Calculated formula | C27 H29 N3 O2 |
| SMILES | CN1[C@H](C/C(=N\OC(=O)c2cccnc2)[C@@H]([C@H]1c1ccccc1)C(C)C)c1ccccc1.CN1[C@@H](C/C(=N\OC(=O)c2cccnc2)[C@H]([C@@H]1c1ccccc1)C(C)C)c1ccccc1 |
| Title of publication | (<i>E</i>)-3-Isopropyl-1-methyl-2,6-diphenylpiperidin-4-one <i>O</i>-nicotinoyl oxime |
| Authors of publication | Vinuchakkaravarthy, T.; Sivakumar, R.; Srinivasan, T.; Thanikachalam, V.; Velmurugan, D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o551 |
| a | 12.7717 ± 0.0006 Å |
| b | 16.2765 ± 0.0007 Å |
| c | 11.4109 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2372.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1014 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239322.cif 2239322.hkl |
| 181312 | 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 2/23/93. |
2239322.cif 2239322.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. |
2239322.cif 2239322.hkl |
| 109450 | 2014-04-13 | cif/ hkl/ Adding structures of 2239322 via cif-deposit CGI script. |
2239322.cif 2239322.hkl |
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Users of the data should acknowledge the original authors of the
structural data.