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Information card for entry 4036210
Preview
| Coordinates | 4036210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 O5 |
|---|---|
| Calculated formula | C19 H24 O5 |
| SMILES | C[C@H]1CC=CCCCCC(=O)Cc2cc(cc(c2C(=O)O1)O)OC |
| Title of publication | Total syntheses of the resorcylic acid lactone neocosmosin A and its enantiomer. |
| Authors of publication | Zhang, Yiwen; Dlugosch, Michael; Jübermann, Martin; Banwell, Martin G.; Ward, Jas S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4828 - 4833 |
| a | 5.183 ± 0.0001 Å |
| b | 12.7946 ± 0.0002 Å |
| c | 26.0924 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1730.3 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for all reflections | 0.0867 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54184 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. |
4036210.cif |
| 234395 | 2019-11-23 | cif/ Adding structures of 4036210 via cif-deposit CGI script. |
4036210.cif |
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Users of the data should acknowledge the original authors of the
structural data.