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Information card for entry 4519095
Preview
| Coordinates | 4519095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H26 O4 |
|---|---|
| Calculated formula | C28 H26 O4 |
| SMILES | O=C1c2c(O[C@H]([C@@]1(CC(=C)Cc1ccccc1)C(=O)OCC)c1ccccc1)cccc2 |
| Title of publication | Dynamic Kinetic Resolution of Flavonoids via Asymmetric Allylic Alkylation: Construction of Two Contiguous Stereogenic Centers on Nucleophiles |
| Authors of publication | Liu, Li-Xia; Huang, Wen-Jun; Xie, Qing-Xian; Wu, Bo; Yu, Chang-Bin; Zhou, Yong-Gui |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 12859 - 12863 |
| a | 11.6722 ± 0.0002 Å |
| b | 8.213 ± 0.0002 Å |
| c | 12.1784 ± 0.0002 Å |
| α | 90° |
| β | 100.115 ± 0.001° |
| γ | 90° |
| Cell volume | 1149.32 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270234 (current) | 2021-11-03 | cif/ Adding structures of 4519095 via cif-deposit CGI script. |
4519095.cif |
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Users of the data should acknowledge the original authors of the
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