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Information card for entry 2242450
Preview
| Coordinates | 2242450.cif |
|---|---|
| Structure factors | 2242450.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(Anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one |
|---|---|
| Formula | C33 H20 O |
| Calculated formula | C33 H20 O |
| SMILES | O=C(c1c2ccccc2cc2ccccc12)/C=C/c1ccc2ccc3cccc4ccc1c2c34 |
| Title of publication | The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)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 | 5 |
| Pages of publication | 650 - 655 |
| a | 17.118 ± 0.005 Å |
| b | 12.31 ± 0.004 Å |
| c | 11.152 ± 0.003 Å |
| α | 90° |
| β | 107.929 ± 0.005° |
| γ | 90° |
| Cell volume | 2235.9 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
2242450.cif 2242450.hkl |
| 207546 | 2018-04-30 | cif/ hkl/ Adding structures of 2242449, 2242450 via cif-deposit CGI script. |
2242450.cif 2242450.hkl |
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Users of the data should acknowledge the original authors of the
structural data.