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Information card for entry 2242934
Preview
| Coordinates | 2242934.cif |
|---|---|
| Structure factors | 2242934.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-(2,4,6-Trimethylbenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
|---|---|
| Formula | C20 H20 O |
| Calculated formula | C20 H20 O |
| SMILES | O=C1c2c(CCC\1=C/c1c(cc(cc1C)C)C)cccc2 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
| Authors of publication | Baydere, Cemile; Taşçı, Merve; Dege, Necmi; Arslan, Mustafa; Atalay, Yusuf; Golenya, Irina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 746 - 750 |
| a | 8.728 ± 0.002 Å |
| b | 8.757 ± 0.002 Å |
| c | 12.094 ± 0.003 Å |
| α | 77.768 ± 0.019° |
| β | 80.822 ± 0.019° |
| γ | 61.929 ± 0.018° |
| Cell volume | 795.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1695 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242934.cif 2242934.hkl |
| 215132 | 2019-05-14 | cif/ hkl/ Adding structures of 2242934 via cif-deposit CGI script. |
2242934.cif 2242934.hkl |
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Users of the data should acknowledge the original authors of the
structural data.