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Information card for entry 2005149
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| Coordinates | 2005149.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C15 H20 O4 S |
|---|---|
| Calculated formula | C15 H20 O4 S |
| SMILES | COCC[C@]1(C)CCC(=O)[C@H]1S(=O)(=O)c1ccccc1 |
| Title of publication | Intermediates in the Synthesis of (+)-Grandisol. I |
| Authors of publication | Zukerman-Schpector, J.; Monteiro, H. J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1767 - 1770 |
| a | 10.004 ± 0.001 Å |
| b | 10.273 ± 0.001 Å |
| c | 14.719 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1512.7 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1035 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections | 0.2031 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Goodness-of-fit parameter for all reflections | 1.119 |
| Goodness-of-fit parameter for significantly intense reflections | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.