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Information card for entry 7216899
Preview
| Coordinates | 7216899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 O5 |
|---|---|
| Calculated formula | C18 H20 O5 |
| SMILES | O1C(=O)[C@@H]([C@@H]2[C@H]3[C@]4(C(=O)C(=C[C@]5(O)[C@H]4CC(=O)[C@]35C[C@H]12)C)C)C |
| Title of publication | Synthetic studies toward the kempane diterpenes. Diels–Alder additions to bicyclic dienes |
| Authors of publication | Liu, Chunjian; Bao, Guanglin; Burnell, D. Jean |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 20 |
| Pages of publication | 2644 |
| a | 9.055 ± 0.003 Å |
| b | 9.055 ± 0.003 Å |
| c | 18.635 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1527.9 ± 0.9 Å3 |
| Cell temperature | 299.2 K |
| Ambient diffraction temperature | 299.2 K |
| Number of distinct elements | 3 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.033 |
| Goodness-of-fit parameter for all reflections | 1.285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.36 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216899.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7216899.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7216899.cif |
| 118549 | 2014-06-30 | cif/ Adding structures of 7216898, 7216899, 7216900 via cif-deposit CGI script. |
7216899.cif |
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Users of the data should acknowledge the original authors of the
structural data.