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Information card for entry 1506098
Preview
| Coordinates | 1506098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C44 H72 O16 |
|---|---|
| Calculated formula | C44 H72 O16 |
| SMILES | O1C[C@@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1O[C@@H]1[C@H]([C@H]2O[C@H](C[C@H](OC(=O)C[C@@H]3O[C@H](C[C@H](OC(=O)C2)[C@H]2[C@@H](C2)C)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]3C)[C@H]2[C@@H](C2)C)C1)C |
| Title of publication | Total synthesis of the marine natural product (-)-clavosolide A. A showcase for the Petasis-Ferrier union/rearrangement tactic. |
| Authors of publication | Smith, 3rd, Amos B; Simov, Vladimir |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 15 |
| Pages of publication | 3315 - 3318 |
| a | 8.9947 ± 0.0008 Å |
| b | 10.8105 ± 0.0012 Å |
| c | 13.9124 ± 0.0015 Å |
| α | 81.632 ± 0.01° |
| β | 73.88 ± 0.009° |
| γ | 67.096 ± 0.007° |
| Cell volume | 1196.1 ± 0.2 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.838 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| 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. |
1506098.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506098.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. |
1506098.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506098.cif |
| 47990 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506098 via cif-deposit CGI script. |
1506098.cif |
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Users of the data should acknowledge the original authors of the
structural data.