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Information card for entry 4122864
Preview
| Coordinates | 4122864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H16 O3 |
|---|---|
| Calculated formula | C11 H16 O3 |
| SMILES | O=C1O[C@H]([C@@H]([C@](O)(C1)CC#C)C)CC |
| Title of publication | Synthesis, molecular editing, and biological assessment of the potent cytotoxin leiodermatolide. |
| Authors of publication | Mailhol, Damien; Willwacher, Jens; Kausch-Busies, Nina; Rubitski, Elizabeth E.; Sobol, Zhanna; Schuler, Maik; Lam, My-Hanh; Musto, Sylvia; Loganzo, Frank; Maderna, Andreas; Fürstner, Alois |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 44 |
| Pages of publication | 15719 - 15729 |
| a | 7.632 ± 0.0002 Å |
| b | 7.9748 ± 0.0002 Å |
| c | 17.8334 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1085.41 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | Cu-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122864.cif |
| 296166 | 2024-11-29 | Removed the '_chemical_name_systematic' and '_chemical_name_common' data names that had the 'Title' placeholder value. |
4122864.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4122864.cif |
| 127040 | 2014-11-12 | cif/ Updating files of 4122864, 4122865 Original log message: Adding full bibliography for 4122864--4122865.cif. |
4122864.cif |
| 126028 | 2014-10-30 | cif/ Adding structures of 4122864 via cif-deposit CGI script. |
4122864.cif |
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Users of the data should acknowledge the original authors of the
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