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Information card for entry 7121248
Preview
| Coordinates | 7121248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 O4 |
|---|---|
| Calculated formula | C20 H20 O4 |
| SMILES | O1[C@@H](OC)[C@@H]2Cc3cc4OCOc4cc3[C@@H]([C@H]2C1)c1ccccc1.O1[C@H](OC)[C@H]2Cc3cc4OCOc4cc3[C@H]([C@@H]2C1)c1ccccc1 |
| Title of publication | Stereoselective synthesis of a Podophyllum lignan core by intramolecular reductive nickel-catalysis. |
| Authors of publication | Xiao, Jian; Cong, Xiao-Wei; Yang, Gui-Zhen; Wang, Ya-Wen; Peng, Yu |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 16 |
| Pages of publication | 2040 - 2043 |
| a | 6.4202 ± 0.0014 Å |
| b | 8.678 ± 0.002 Å |
| c | 15.259 ± 0.004 Å |
| α | 77.58 ± 0.02° |
| β | 82.191 ± 0.019° |
| γ | 85.69 ± 0.02° |
| Cell volume | 821.6 ± 0.3 Å3 |
| Cell temperature | 294.06 ± 0.1 K |
| Ambient diffraction temperature | 294.06 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1187 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121248.cif |
| 228282 | 2019-11-17 | cif/ Updating files of 7121246, 7121247, 7121248, 7121249 Original log message: Adding full bibliography for 7121246--7121249.cif. |
7121248.cif |
| 206278 | 2018-02-08 | cif/ Adding structures of 7121246, 7121247, 7121248, 7121249 via cif-deposit CGI script. |
7121248.cif |
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Users of the data should acknowledge the original authors of the
structural data.