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Information card for entry 8101687
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| Coordinates | 8101687.cif |
|---|
| Chemical name | sesquiterpene spartidienedione |
|---|---|
| Formula | C15 H22 O2 |
| Calculated formula | C15 H22 O2 |
| SMILES | O=C1C=C(CC[C@H]1[C@@H](CC(=O)C=C(C)C)C)C |
| Title of publication | Crystal structure of sesquiterpene spartidienedione, C~15~H~22~O~2~ |
| Authors of publication | D. Ruiz; P. Rivera; I. Brito; M. Rodríguez; V. Manríquez |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 87 - 88 |
| a | 18.623 ± 0.004 Å |
| b | 9.702 ± 0.0019 Å |
| c | 7.77 ± 0.0016 Å |
| α | 90° |
| β | 98.19 ± 0.03° |
| γ | 90° |
| Cell volume | 1389.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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