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Information card for entry 2239876
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| Coordinates | 2239876.cif |
|---|---|
| Structure factors | 2239876.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(4-Chlorophenyl)ethanone <i>O</i>-dehydroabietyloxime |
|---|---|
| Formula | C28 H34 Cl N O2 |
| Calculated formula | C28 H34 Cl N O2 |
| SMILES | Clc1ccc(C(=NOC(=O)[C@]2([C@H]3[C@@](c4ccc(C(C)C)cc4CC3)(CCC2)C)C)C)cc1 |
| Title of publication | Crystal structure of (<i>E</i>)-1-(4-chlorophenyl)ethanone <i>O</i>-dehydroabietyloxime |
| Authors of publication | Zheng, Jian-Qiang; Cui, Yan-Jie; Rao, Xiao-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o899 - o900 |
| a | 28.804 ± 0.006 Å |
| b | 6.176 ± 0.0012 Å |
| c | 13.922 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2476.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1368 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1591 |
| Weighted residual factors for all reflections included in the refinement | 0.2051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239876.cif 2239876.hkl |
| 181317 | 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 2/23/98. |
2239876.cif 2239876.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. |
2239876.cif 2239876.hkl |
| 121858 | 2014-08-10 | cif/ hkl/ Adding structures of 2239876 via cif-deposit CGI script. |
2239876.cif 2239876.hkl |
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Users of the data should acknowledge the original authors of the
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