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Information card for entry 7121249
Preview
| Coordinates | 7121249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 O4 |
|---|---|
| Calculated formula | C14 H16 O4 |
| SMILES | c12c(C[C@@H]3[C@@H](C2)[C@@H](OC3)OC)cc2OCOc2c1.c12c(C[C@H]3[C@H](C2)[C@H](OC3)OC)cc2OCOc2c1 |
| 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 | 5.0801 ± 0.0007 Å |
| b | 17.337 ± 0.003 Å |
| c | 13.987 ± 0.002 Å |
| α | 90° |
| β | 95.513 ± 0.014° |
| γ | 90° |
| Cell volume | 1226.2 ± 0.3 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1855 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7121249.cif |
| 228282 | 2019-11-17 | cif/ Updating files of 7121246, 7121247, 7121248, 7121249 Original log message: Adding full bibliography for 7121246--7121249.cif. |
7121249.cif |
| 206278 | 2018-02-08 | cif/ Adding structures of 7121246, 7121247, 7121248, 7121249 via cif-deposit CGI script. |
7121249.cif |
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Users of the data should acknowledge the original authors of the
structural data.