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Information card for entry 2242562
Preview
| Coordinates | 2242562.cif |
|---|---|
| Structure factors | 2242562.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (<i>E</i>)-1-(Anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C24 H18 O2 |
| Calculated formula | C24 H18 O2 |
| SMILES | O=C(c1c2ccccc2cc2ccccc12)/C=C/c1ccccc1OC |
| Title of publication | Molecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (<i>E</i>)-1-(anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (<i>E</i>)-1-(anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one |
| Authors of publication | Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1087 - 1092 |
| a | 9.0554 ± 0.0008 Å |
| b | 17.426 ± 0.0015 Å |
| c | 12.9217 ± 0.0009 Å |
| α | 90° |
| β | 119.916 ± 0.005° |
| γ | 90° |
| Cell volume | 1767.4 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1304 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
2242562.cif 2242562.hkl |
| 209029 | 2018-07-14 | cif/ hkl/ Adding structures of 2242562, 2242563 via cif-deposit CGI script. |
2242562.cif 2242562.hkl |
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Users of the data should acknowledge the original authors of the
structural data.