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Information card for entry 1518456
Preview
| Coordinates | 1518456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H28 O4 S |
|---|---|
| Calculated formula | C21 H28 O4 S |
| SMILES | C1=C[C@@]23[C@@H](OS(=O)(=O)c4ccc(cc4)C)[C@@H](O)[C@]1(C)C[C@H]2CC(C)(C)C3 |
| Title of publication | Chemoenzymatic Synthesis of the Enantiomer of 4,12-Dihydroxysterpurene, the Structure Assigned to a Metabolite Isolated from the Culture Broth of Stereum purpureum. |
| Authors of publication | Lan, Ping; Banwell, Martin G.; Willis, Anthony C. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 166 - 169 |
| a | 19.3925 ± 0.0007 Å |
| b | 6.0017 ± 0.0001 Å |
| c | 17.9993 ± 0.0006 Å |
| α | 90° |
| β | 107.635 ± 0.004° |
| γ | 90° |
| Cell volume | 1996.45 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for all reflections | 0.1216 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0367 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518456.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1518456.cif |
| 130829 | 2015-02-04 | cif/ Updating files of 1518456, 1518457 Original log message: Adding full bibliography for 1518456--1518457.cif. |
1518456.cif |
| 128982 | 2014-12-21 | cif/ Adding structures of 1518456 via cif-deposit CGI script. |
1518456.cif |
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Users of the data should acknowledge the original authors of the
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