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Information card for entry 1519685
Preview
| Coordinates | 1519685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H48 O5 |
|---|---|
| Calculated formula | C32 H48 O5 |
| SMILES | O1C2=C(C(=O)[C@@]3(C(=O)[C@]2([C@@]([C@H](C3)CC=C(C)C)(CCC=C(C)C)C)C(=O)[C@H](CC)C)C)C[C@@H]1C(O)(C)C |
| Title of publication | Hypermongones A-J, Rare Methylated Polycyclic Polyprenylated Acylphloroglucinols from the Flowers of Hypericum monogynum. |
| Authors of publication | Xu, Wen-Jun; Zhu, Meng-Di; Wang, Xiao-Bing; Yang, Ming-Hua; Luo, Jun; Kong, Ling-Yi |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 5 |
| Pages of publication | 1093 - 1100 |
| a | 10.7801 ± 0.0003 Å |
| b | 12.9089 ± 0.0002 Å |
| c | 23.4459 ± 0.0007 Å |
| α | 90° |
| β | 101.782 ± 0.003° |
| γ | 90° |
| Cell volume | 3193.97 ± 0.14 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 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. |
1519685.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519685.cif |
| 138267 | 2015-06-05 | cif/ Updating files of 1519685 Original log message: Adding full bibliography for 1519685.cif. |
1519685.cif |
| 136812 | 2015-05-18 | cif/ Adding structures of 1519685 via cif-deposit CGI script. |
1519685.cif |
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Users of the data should acknowledge the original authors of the
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