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Information card for entry 4034611
Preview
| Coordinates | 4034611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H32 O7 S |
|---|---|
| Calculated formula | C19 H32 O7 S |
| SMILES | S([C@H]1C(=O)O[C@@H](CCCCCCCCC[C@H](O)C(=O)C1)C)C[C@@H](O)C(=O)O |
| Title of publication | Total Synthesis of Berkeleylactone A. |
| Authors of publication | Ferko, Branislav; Zeman, Marián; Formica, Michele; Veselý, Sebastián; Doháňošová, Jana; Moncol, Ján; Olejníková, Petra; Berkeš, Dušan; Jakubec, Pavol; Dixon, Darren J.; Caletková, Ol'ga |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 7159 - 7165 |
| a | 10.6364 ± 0.0002 Å |
| b | 5.2321 ± 0.0001 Å |
| c | 18.8702 ± 0.0003 Å |
| α | 90° |
| β | 103.104 ± 0.001° |
| γ | 90° |
| Cell volume | 1022.79 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034611.cif |
| 223090 | 2019-11-04 | cif/ Adding structures of 4034611, 4034612 via cif-deposit CGI script. |
4034611.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.