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Information card for entry 7203950
Preview
| Coordinates | 7203950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H26 O3 |
|---|---|
| Calculated formula | C15 H26 O3 |
| SMILES | O[C@H]1CC[C@]2([C@H]([C@]1(O)C)C[C@@H](C(=O)C2)C(C)C)C.O[C@@H]1CC[C@@]2([C@@H]([C@@]1(O)C)C[C@H](C(=O)C2)C(C)C)C |
| Title of publication | Asymmetric synthesis of 3β-angeloyloxy-4β-hydroxyeudesman-8-one, purported sesquiterpene from Pluchea quitoc † |
| Authors of publication | Muri, Estela; Kanazawa, Alice; Barreiro, Eliezer; Greene, Andrew E. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2000 |
| Journal issue | 5 |
| Pages of publication | 731 |
| a | 10.453 ± 0.004 Å |
| b | 23.017 ± 0.009 Å |
| c | 12.223 ± 0.003 Å |
| α | 90° |
| β | 102.83 ± 0.03° |
| γ | 90° |
| Cell volume | 2867.4 ± 1.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.0595 |
| Goodness-of-fit parameter for all reflections | 2.663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.663 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203950.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
7203950.cif |
| 180370 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39. |
7203950.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" |
7203950.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203950.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203950.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203950.cif |
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Users of the data should acknowledge the original authors of the
structural data.