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Information card for entry 4124874
Preview
| Coordinates | 4124874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H27 B Br2 O5 |
|---|---|
| Calculated formula | C41 H27 B Br2 O5 |
| SMILES | Brc1cc2c(cccc2)c2c3c(O[B]4(Oc12)Oc1c(C(/C=C/c2ccccc2)=[O]4)cccc1)c(Br)cc1c3cccc1.Oc1ccccc1 |
| Title of publication | Asymmetric Syntheses of the Flavonoid Diels-Alder Natural Products Sanggenons C and O. |
| Authors of publication | Qi, Chao; Xiong, Yuan; Eschenbrenner-Lux, Vincent; Cong, Huan; Porco, Jr, John A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 3 |
| Pages of publication | 798 - 801 |
| a | 10.2781 ± 0.0004 Å |
| b | 12.6985 ± 0.0004 Å |
| c | 15.9497 ± 0.0005 Å |
| α | 90° |
| β | 95.976 ± 0.002° |
| γ | 90° |
| Cell volume | 2070.39 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124874.cif |
| 175785 | 2016-02-04 | cif/ Updating files of 4124874, 4124875 Original log message: Adding full bibliography for 4124874--4124875.cif. |
4124874.cif |
| 174576 | 2016-01-20 | cif/ Adding structures of 4124874 via cif-deposit CGI script. |
4124874.cif |
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Users of the data should acknowledge the original authors of the
structural data.