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Information card for entry 1559496
Preview
| Coordinates | 1559496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 O4 |
|---|---|
| Calculated formula | C21 H20 O4 |
| SMILES | c1c(cc2c(c1)C(=O)C(=CO2)c1ccc(c(c1)CC=C(C)C)OC)O |
| Title of publication | Total Syntheses of Prenylated Isoflavones from <i>Erythrina sacleuxii</i> and Their Antibacterial Activity: 5-Deoxy-3'-prenylbiochanin A and Erysubin F. |
| Authors of publication | Kwesiga, George; Kelling, Alexandra; Kersting, Sebastian; Sperlich, Eric; von Nickisch-Rosenegk, Markus; Schmidt, Bernd |
| Journal of publication | Journal of natural products |
| Year of publication | 2020 |
| Journal volume | 83 |
| Journal issue | 11 |
| Pages of publication | 3445 - 3453 |
| a | 14.8274 ± 0.0004 Å |
| b | 8.1697 ± 0.0001 Å |
| c | 15.5656 ± 0.0004 Å |
| α | 90° |
| β | 114.139 ± 0.002° |
| γ | 90° |
| Cell volume | 1720.67 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559496.cif |
| 259526 | 2020-12-04 | cif/ Updating files of 1559496 Original log message: Adding full bibliography for 1559496.cif. |
1559496.cif |
| 259089 | 2020-11-11 | cif/ Adding structures of 1559496 via cif-deposit CGI script. |
1559496.cif |
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Users of the data should acknowledge the original authors of the
structural data.