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Information card for entry 2206684
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| Coordinates | 2206684.cif |
|---|---|
| Structure factors | 2206684.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione |
|---|---|
| Formula | C18 H16 O3 |
| Calculated formula | C18 H16 O3 |
| SMILES | OC(=C/C(=O)c1ccccc1)\C=C\c1ccc(OC)cc1 |
| Title of publication | Weak hydrogen bonds in 5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione |
| Authors of publication | Arrieta, Antonio F.; Arvid Mostad. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 9 |
| Pages of publication | o3011 - o3013 |
| a | 3.9754 ± 0.0008 Å |
| b | 9.79 ± 0.002 Å |
| c | 17.958 ± 0.004 Å |
| α | 90° |
| β | 92.91 ± 0.03° |
| γ | 90° |
| Cell volume | 698 ± 0.3 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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