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Information card for entry 4022311
Preview
| Coordinates | 4022311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H44 O9 |
|---|---|
| Calculated formula | C29 H44 O9 |
| SMILES | C1C(=C(C([C@H]2C=C[C@@H]3[C@H]([C@]12C)[C@H](C[C@H]([C@H]3OCOC)COC(=O)C(C)(C)C)OC(=O)C)(C)C)O)C(=O)OC.C1C(=C(C([C@@H]2C=C[C@H]3[C@@H]([C@@]12C)[C@@H](C[C@@H]([C@@H]3OCOC)COC(=O)C(C)(C)C)OC(=O)C)(C)C)O)C(=O)OC |
| Title of publication | First Experimental and Theoretical Evidence of a Deactivating Enone Dienophile in the Transannular Diels-Alder Reaction |
| Authors of publication | Élyse Bourque; Pierre Deslongchamps; Yves L. Dory |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 2390 - 2397 |
| a | 13.676 ± 0.005 Å |
| b | 16.9509 ± 0.0016 Å |
| c | 13.899 ± 0.003 Å |
| α | 90° |
| β | 113.728 ± 0.019° |
| γ | 90° |
| Cell volume | 2949.6 ± 1.2 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.099 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178401 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/23. |
4022311.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4022311.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022311.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022311.cif |
| 21579 | 2011-06-23 | smi/4 Adding SMILES of structures with atoms in special positions, with a few minor fixes in the corresponding CIFs. Also a few CIFs completed with data downloaded from Inorg. Chem. |
4022311.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022311.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022311.cif |
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Users of the data should acknowledge the original authors of the
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