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Information card for entry 2022181
Preview
| Coordinates | 2022181.cif |
|---|---|
| Structure factors | 2022181.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(4-Methylbenzylidene)-2-phenylchroman-4-one |
|---|---|
| Formula | C23 H18 O2 |
| Calculated formula | C23 H18 O2 |
| SMILES | O1C(/C(=C\c2ccc(cc2)C)C(=O)c2ccccc12)c1ccccc1 |
| Title of publication | The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives |
| Authors of publication | Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| a | 16.6799 ± 0.0005 Å |
| b | 7.9102 ± 0.0002 Å |
| c | 13.1511 ± 0.0003 Å |
| α | 90° |
| β | 98.558 ± 0.003° |
| γ | 90° |
| Cell volume | 1715.85 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 ± 0.11 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254055 (current) | 2020-07-07 | cif/ hkl/ Adding structures of 2022180, 2022181, 2022182, 2022183, 2022184, 2022185 via cif-deposit CGI script. |
2022181.cif 2022181.hkl |
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Users of the data should acknowledge the original authors of the
structural data.