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Information card for entry 7151895
Preview
| Coordinates | 7151895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O4 |
|---|---|
| Calculated formula | C17 H20 O4 |
| SMILES | O1C(=O)[C@@]2(C[C@H]1c1cocc1)[C@H]1CCCC[C@H]1C(=O)CC2.O1C(=O)[C@]2(C[C@@H]1c1cocc1)[C@@H]1CCCC[C@@H]1C(=O)CC2 |
| Title of publication | The clerodane ring system: investigating the viability of a direct Diels–Alder approach |
| Authors of publication | Merritt, Andrew T.; Pouwer, Rebecca H.; Williams, David J.; Williams, Craig M.; Ley, Steven V. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 13 |
| Pages of publication | 4745 |
| a | 6.246 ± 0.002 Å |
| b | 10.219 ± 0.003 Å |
| c | 12.572 ± 0.005 Å |
| α | 110.08 ± 0.03° |
| β | 93.86 ± 0.03° |
| γ | 95.48 ± 0.03° |
| Cell volume | 745.9 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151895.cif |
| 180304 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151895.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151895.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151895.cif |
| 21443 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151895 via cif-deposit CGI script. |
7151895.cif |
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Users of the data should acknowledge the original authors of the
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