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Information card for entry 2243207
Preview
| Coordinates | 2243207.cif |
|---|---|
| Structure factors | 2243207.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(3-Hydroxybenzylidene)-2-phenylchroman-4-one |
|---|---|
| Formula | C22 H16 O3 |
| Calculated formula | C22 H16 O3 |
| SMILES | O1c2c(cccc2)C(=O)C(=C\c2cc(O)ccc2)\C1c1ccccc1 |
| Title of publication | Crystal structures of (<i>E</i>)-3-(4-hydroxybenzylidene)chroman-4-one and (<i>E</i>)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one |
| Authors of publication | Suchojad, Kamil; Dołega, Anna; Adamus-Grabicka, Angelika; Budzisz, Elżbieta; Małecka, Magdalena |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1907 - 1913 |
| a | 5.3969 ± 0.0006 Å |
| b | 11.6576 ± 0.0016 Å |
| c | 12.944 ± 0.002 Å |
| α | 91.992 ± 0.012° |
| β | 98.282 ± 0.01° |
| γ | 97.568 ± 0.01° |
| Cell volume | 797.66 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1371 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1679 |
| Weighted residual factors for all reflections included in the refinement | 0.1999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231199 (current) | 2019-11-22 | cif/ hkl/ Adding structures of 2243206, 2243207 via cif-deposit CGI script. |
2243207.cif 2243207.hkl |
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Users of the data should acknowledge the original authors of the
structural data.