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Information card for entry 3500107
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| Coordinates | 3500107.cif |
|---|---|
| Structure factors | 3500107.hkl |
| Common name | 1-(3,4,5-trimethoxyphenyl)ethan-1-one |
|---|---|
| Chemical name | 1-(3,4,5-trimethoxyphenyl)ethan-1-one |
| Formula | C11 H14 O4 |
| Calculated formula | C11 H14 O4 |
| SMILES | O(c1cc(cc(OC)c1OC)C(=O)C)C |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2020 |
| a | 9.711 ± 0.0003 Å |
| b | 7.2904 ± 0.0002 Å |
| c | 14.8127 ± 0.0005 Å |
| α | 90° |
| β | 94.2 ± 0.002° |
| γ | 90° |
| Cell volume | 1045.88 ± 0.06 Å3 |
| Cell temperature | 105 K |
| Ambient diffraction temperature | 105 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
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