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Information card for entry 7156004
Preview
| Coordinates | 7156004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 O5 |
|---|---|
| Calculated formula | C13 H16 O5 |
| SMILES | O1C(=O)C[C@@H]([C@H]1C)c1cc(OC)c(O)c(OC)c1 |
| Title of publication | Synthesis of the natural product descurainolide and cyclic peptides from lignin-derived aromatics. |
| Authors of publication | Ojo, O. Stephen; Nardone, Brunello; Musolino, Stefania F.; Neal, Andrew R.; Wilson, Liam; Lebl, Tomas; Slawin, Alexandra M. Z.; Cordes, David B.; Taylor, James E.; Naismith, James H.; Smith, Andrew D.; Westwood, Nicholas J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 266 - 273 |
| a | 14.9553 ± 0.0002 Å |
| b | 8.63515 ± 0.00011 Å |
| c | 19.7885 ± 0.0003 Å |
| α | 90° |
| β | 111.869 ± 0.0019° |
| γ | 90° |
| Cell volume | 2371.61 ± 0.06 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156004.cif |
| 230715 | 2019-11-17 | cif/ Updating files of 7156003, 7156004, 7156005, 7156006, 7156007 Original log message: Adding full bibliography for 7156003--7156007.cif. |
7156004.cif |
| 203884 | 2017-12-02 | cif/ Adding structures of 7156003, 7156004, 7156005, 7156006, 7156007 via cif-deposit CGI script. |
7156004.cif |
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Users of the data should acknowledge the original authors of the
structural data.