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Information card for entry 1507406
Preview
| Coordinates | 1507406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H28 O9 |
|---|---|
| Calculated formula | C22 H28 O9 |
| SMILES | O=C1[C@H]2[C@@H](C=C[C@H]3CC(CC[C@@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC.O=C1[C@@H]2[C@H](C=C[C@@H]3CC(CC[C@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC |
| Title of publication | Comparative effects of conjugated and deconjugated isomeric enones on the transannular Diels-Alder reaction. |
| Authors of publication | Caussanel, Franck; Deslongchamps, Pierre; Dory, Yves L. |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 25 |
| Pages of publication | 4799 - 4802 |
| a | 9.5871 ± 0.0015 Å |
| b | 21.16 ± 0.004 Å |
| c | 11.2517 ± 0.0016 Å |
| α | 90° |
| β | 90.709 ± 0.012° |
| γ | 90° |
| Cell volume | 2282.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507406.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507406.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507406.cif |
| 53896 | 2012-04-20 | cif/ Adding structures of 1507406 via cif-deposit CGI script. |
1507406.cif |
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Users of the data should acknowledge the original authors of the
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