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Information card for entry 2200761
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| Coordinates | 2200761.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | alloevodionol methyl ether |
|---|---|
| Chemical name | 1-(5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-ethanone |
| Formula | C15 H18 O4 |
| Calculated formula | C15 H18 O4 |
| SMILES | O1C(C=Cc2c(OC)cc(OC)c(c12)C(=O)C)(C)C |
| Title of publication | Alloevodionol methyl ether |
| Authors of publication | Graham Smith; Ertong Wang; John P. Bartley; Raymond C. Bott |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 11 |
| Pages of publication | o1111 - o1112 |
| a | 7.2233 ± 0.0019 Å |
| b | 10.354 ± 0.003 Å |
| c | 18.825 ± 0.002 Å |
| α | 90° |
| β | 91.334 ± 0.019° |
| γ | 90° |
| Cell volume | 1407.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1645 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.2243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.389 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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