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Information card for entry 1554880
Preview
| Coordinates | 1554880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | JSGP1059 |
|---|---|
| Chemical name | trans-(6Z,8Z)-1,5-Dimethylcyclonona-6,8-diene-1,5-diyl)dimethanol |
| Formula | C13 H22 O2 |
| Calculated formula | C13 H22 O2 |
| SMILES | [C@@]1(CCC[C@](/C=C\C=C/1)(CO)C)(CO)C.[C@]1(CCC[C@@](/C=C\C=C/1)(CO)C)(CO)C |
| Title of publication | A two-step, stereoselective synthesis of nine- and ten-membered carbocycles from phthalates. |
| Authors of publication | Prado, Gustavo; Veiga, Alberte X.; Fernández-Nieto, Fernando; Paleo, M. Rita; Sardina, F. Javier |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2054 - 2057 |
| a | 14.0887 ± 0.0005 Å |
| b | 10.5929 ± 0.0004 Å |
| c | 9.0247 ± 0.0003 Å |
| α | 90° |
| β | 114.771 ± 0.002° |
| γ | 90° |
| Cell volume | 1222.92 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554880.cif |
| 238176 | 2019-11-24 | cif/ Adding structures of 1554880 via cif-deposit CGI script. |
1554880.cif |
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Users of the data should acknowledge the original authors of the
structural data.