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Information card for entry 2203589
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| Coordinates | 2203589.cif |
|---|---|
| Structure factors | 2203589.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(3,4-dimethoxyphenyl)propane-1,2-dione |
|---|---|
| Formula | C11 H12 O4 |
| Calculated formula | C11 H12 O4 |
| SMILES | C(=O)(C(=O)C)c1ccc(c(c1)OC)OC |
| Title of publication | An axially chiral 1,2-diketone: 1-(3,4-dimethoxyphenyl)propane-1,2-dione |
| Authors of publication | Hartung, Jens; Špehar, Kristina; Svoboda, Ingrid; Fuess, Hartmut |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | o750 - o751 |
| a | 7.927 ± 0.002 Å |
| b | 8.185 ± 0.002 Å |
| c | 10.018 ± 0.002 Å |
| α | 65 ± 0.02° |
| β | 72.01 ± 0.02° |
| γ | 62.82 ± 0.02° |
| Cell volume | 518.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0985 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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