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Information card for entry 2242563
Preview
| Coordinates | 2242563.cif |
|---|---|
| Structure factors | 2242563.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(Anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C24 H17 F O2 |
| Calculated formula | C24 H17 F O2 |
| SMILES | Fc1cc(/C=C/C(=O)c2c3ccccc3cc3ccccc23)ccc1OC |
| 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 | 8.6646 ± 0.0005 Å |
| b | 9.5752 ± 0.0005 Å |
| c | 11.5636 ± 0.0006 Å |
| α | 100.593 ± 0.002° |
| β | 105.443 ± 0.002° |
| γ | 92.422 ± 0.002° |
| Cell volume | 904.76 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0991 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2242563.cif 2242563.hkl |
| 209029 | 2018-07-14 | cif/ hkl/ Adding structures of 2242562, 2242563 via cif-deposit CGI script. |
2242563.cif 2242563.hkl |
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Users of the data should acknowledge the original authors of the
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