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Information card for entry 7216900
Preview
| Coordinates | 7216900.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 O5 |
|---|---|
| Calculated formula | C18 H22 O5 |
| SMILES | O1C(=O)[C@H]([C@@H]2[C@H]3[C@]4(C(=O)[C@@H](CC(=O)[C@@H]4CC(=O)[C@H]3C[C@H]12)C)C)C.O1C(=O)[C@@H]([C@H]2[C@@H]3[C@@]4(C(=O)[C@H](CC(=O)[C@H]4CC(=O)[C@@H]3C[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 | 6.942 ± 0.007 Å |
| b | 27.82 ± 0.01 Å |
| c | 7.998 ± 0.004 Å |
| α | 90° |
| β | 94.95 ± 0.07° |
| γ | 90° |
| Cell volume | 1538.9 ± 1.8 Å3 |
| Cell temperature | 299.2 K |
| Ambient diffraction temperature | 299.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2044 |
| Residual factor for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections | 2.292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.21 |
| 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. |
7216900.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. |
7216900.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 {}' |
7216900.cif |
| 118549 | 2014-06-30 | cif/ Adding structures of 7216898, 7216899, 7216900 via cif-deposit CGI script. |
7216900.cif |
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Users of the data should acknowledge the original authors of the
structural data.