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Information card for entry 1546959
Preview
| Coordinates | 1546959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 O6 |
|---|---|
| Calculated formula | C18 H14 O6 |
| SMILES | c1(cc2c(cc1)C(=O)[C@@H]1[C@@H](COc3c1cc1c(c3)OCO1)O2)OC |
| Title of publication | Isoflavones and Rotenoids from the Leaves of Millettia oblata ssp. teitensis. |
| Authors of publication | Deyou, Tsegaye; Marco, Makungu; Heydenreich, Matthias; Pan, Fangfang; Gruhonjic, Amra; Fitzpatrick, Paul A.; Koch, Andreas; Derese, Solomon; Pelletier, Jerry; Rissanen, Kari; Yenesew, Abiy; Erdélyi, Máté |
| Journal of publication | Journal of natural products |
| Year of publication | 2017 |
| Journal volume | 80 |
| Journal issue | 7 |
| Pages of publication | 2060 - 2066 |
| a | 5.19667 ± 0.00005 Å |
| b | 13.40708 ± 0.00009 Å |
| c | 42.3221 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2948.67 ± 0.04 Å3 |
| Cell temperature | 123.01 ± 0.1 K |
| Ambient diffraction temperature | 123.01 ± 0.1 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 | 0.0305 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546959.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1546959.cif |
| 200271 | 2017-09-07 | cif/ Adding structures of 1546959 via cif-deposit CGI script. |
1546959.cif |
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Users of the data should acknowledge the original authors of the
structural data.