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Information card for entry 2006905
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| Coordinates | 2006905.cif |
|---|---|
| Structure factors | 2006905.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone |
|---|---|
| Formula | C12 H14 O6 |
| Calculated formula | C12 H14 O6 |
| SMILES | O=C(c1c(OC)c(OC(=O)C)c(OC)cc1O)C |
| Title of publication | 3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone |
| Authors of publication | Mukherjee, Shubhasish; Parmar, Virinder S; Errington, William |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 123 - 125 |
| a | 15.9349 ± 0.0006 Å |
| b | 8.0535 ± 0.0003 Å |
| c | 18.6618 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2394.9 ± 0.17 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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