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Information card for entry 4034612
Preview
| Coordinates | 4034612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H33 O7.5 S |
|---|---|
| Calculated formula | C19 H33 O7.5 S |
| SMILES | O.C1(=O)[C@H](CC(=O)[C@H](CCCCCCCCC[C@H](O1)C)O)SC[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 | 21.5846 ± 0.00002 Å |
| b | 5.0243 ± 0.00001 Å |
| c | 19.5658 ± 0.00002 Å |
| α | 90° |
| β | 98.775 ± 0.003° |
| γ | 90° |
| Cell volume | 2097.03 ± 0.018 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0202 |
| 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. |
4034612.cif |
| 273129 | 2022-02-23 | cif/4 Fixing Z values and formulae |
4034612.cif |
| 223090 | 2019-11-04 | cif/ Adding structures of 4034611, 4034612 via cif-deposit CGI script. |
4034612.cif |
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Users of the data should acknowledge the original authors of the
structural data.