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Information card for entry 2240839
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| Coordinates | 2240839.cif |
|---|---|
| Structure factors | 2240839.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-5,5-Dimethyl-2-[3-(4-nitrophenyl)allylidene]cyclohexane-1,3-dione |
|---|---|
| Formula | C17 H17 N O4 |
| Calculated formula | C17 H17 N O4 |
| SMILES | O=C1CC(CC(=O)C1=C\C=C\c1ccc(N(=O)=O)cc1)(C)C |
| Title of publication | Crystal structure of (<i>E</i>)-5,5-dimethyl-2-[3-(4-nitrophenyl)allylidene]cyclohexane-1,3-dione |
| Authors of publication | Lee, Jae Kyun; Min, Sun-Joon; Cho, Yong Seo; Kwon, Jang Hyuk; Park, Junghwan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o485 - o486 |
| a | 13.498 ± 0.002 Å |
| b | 7.0791 ± 0.0009 Å |
| c | 16.1717 ± 0.0019 Å |
| α | 90° |
| β | 91.42 ± 0.004° |
| γ | 90° |
| Cell volume | 1544.8 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.2583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240839.cif 2240839.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240839.cif 2240839.hkl |
| 139207 | 2015-06-14 | cif/ hkl/ Adding structures of 2240839 via cif-deposit CGI script. |
2240839.cif 2240839.hkl |
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Users of the data should acknowledge the original authors of the
structural data.