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Information card for entry 2003361
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| Coordinates | 2003361.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | diosphenol |
|---|---|
| Chemical name | (Z)-12-hydroxy-14,15-dinorlabda-8(17),11-dien-13-one |
| Formula | C18 H28 O2 |
| Calculated formula | C18 H28 O2 |
| SMILES | OC(=C\[C@H]1C(=C)CC[C@H]2C(CCC[C@]12C)(C)C)/C(=O)C |
| Title of publication | (<i>Z</i>)-12-Hydroxy-14,15-dinorlabda-8(17),11-dien-13-one, C~18~H~28~O~2~ |
| Authors of publication | Grant, P. K.; Hanton, L. R.; Wong, G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 4 |
| Pages of publication | 743 - 744 |
| a | 7.353 ± 0.009 Å |
| b | 10.805 ± 0.007 Å |
| c | 9.959 ± 0.011 Å |
| α | 90° |
| β | 93.2 ± 0.1° |
| γ | 90° |
| Cell volume | 790 ± 1.4 Å3 |
| Cell temperature | 148 ± 2 K |
| Ambient diffraction temperature | 148 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for all reflections | 0.1464 |
| Weighted residual factors for significantly intense reflections | 0.1357 |
| Goodness-of-fit parameter for all reflections | 0.973 |
| Goodness-of-fit parameter for significantly intense reflections | 1.02 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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