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Information card for entry 2239852
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| Coordinates | 2239852.cif |
|---|---|
| Structure factors | 2239852.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(4-Methoxyphenyl)ethanone O-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonyl]oxime |
|---|---|
| Formula | C29 H37 N O3 |
| Calculated formula | C29 H37 N O3 |
| SMILES | N(/OC(=O)[C@]1(CCC[C@@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C)C)=C(\c1ccc(OC)cc1)C |
| Title of publication | Crystal structure of (<i>E</i>)-1-(4-methoxyphenyl)ethanone <i>O</i>-dehydroabietyloxime |
| Authors of publication | Rao, Xiao-Ping; Cui, Yan-Jie; Zheng, Jian-Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o948 |
| a | 6.17 ± 0.0012 Å |
| b | 11.051 ± 0.002 Å |
| c | 37.526 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2558.7 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1579 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
2239852.cif 2239852.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. |
2239852.cif 2239852.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. |
2239852.cif 2239852.hkl |
| 121834 | 2014-08-10 | cif/ hkl/ Adding structures of 2239852 via cif-deposit CGI script. |
2239852.cif 2239852.hkl |
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Users of the data should acknowledge the original authors of the
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