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Information card for entry 2008929
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| Coordinates | 2008929.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | isocurcumenol |
|---|---|
| Chemical name | 3S-(3α,3aα,6α,8aβ)-Octahydro-3-methyl-8-methylene-5-(1-methylethylidene)- 6H-3a,6-epoxyazulen-6-ol |
| Formula | C15 H22 O2 |
| Calculated formula | C15 H22 O2 |
| SMILES | O1[C@]2(O)CC(=C)[C@H]3[C@]1(C\C2=C(C)/C)[C@@H](C)CC3 |
| Title of publication | Absolute configuration of isocurcumenol |
| Authors of publication | Jan W. Bats; Öhlinger, Stefan H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 9 |
| Pages of publication | 1595 - 1598 |
| a | 12.0864 ± 0.0015 Å |
| b | 12.0864 ± 0.0015 Å |
| c | 7.9291 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1003.1 ± 0.2 Å3 |
| Cell temperature | 135 ± 2 K |
| Ambient diffraction temperature | 135 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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