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Information card for entry 2200722
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| Coordinates | 2200722.cif |
|---|---|
| Structure factors | 2200722.hkl |
| Original IUCr paper | HTML |
| Common name | futoenone |
|---|---|
| Chemical name | (2R,4R,5S,5aR)-rel-(-)-4-(1,3-benzodioxol-5-yl)-2,3,4,5- tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-benzoepin-8-one |
| Formula | C20 H20 O5 |
| Calculated formula | C20 H20 O5 |
| SMILES | O1c2cc(ccc2OC1)[C@@H]1[C@@H](C)[C@]23C(=CC(=O)C(=C2)OC)O[C@H](C3)C1 |
| Title of publication | Futoenone, a neolignan from <i>Magnolia soulangiana</i> |
| Authors of publication | Song, Qi; Billodeaux, Damon R.; Fronczek, Frank R.; Fischer, Nikolaus H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 11 |
| Pages of publication | o1094 - o1095 |
| a | 7.521 ± 0.0006 Å |
| b | 7.521 ± 0.0006 Å |
| c | 25.2821 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1238.5 ± 0.15 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 297 K |
| Number of distinct elements | 3 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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