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Information card for entry 2243206
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| Coordinates | 2243206.cif |
|---|---|
| Structure factors | 2243206.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(4-Hydroxybenzylidene)chroman-4-one |
|---|---|
| Formula | C16 H12 O3 |
| Calculated formula | C16 H12 O3 |
| SMILES | Oc1ccc(cc1)/C=C1/C(=O)c2c(OC1)cccc2 |
| 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 | 3.851 ± 0.0002 Å |
| b | 22.2541 ± 0.0011 Å |
| c | 13.7837 ± 0.0009 Å |
| α | 90° |
| β | 96.766 ± 0.005° |
| γ | 90° |
| Cell volume | 1173.04 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0874 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2243206.cif 2243206.hkl |
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Users of the data should acknowledge the original authors of the
structural data.