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Information card for entry 1551358
Preview
| Coordinates | 1551358.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H32 O7 |
|---|---|
| Calculated formula | C27 H32 O7 |
| SMILES | [C@@]1([C@]2([C@@H](C[C@@H]3c4ccc(cc4C(=O)C[C@H]3[C@@H]2CC1)OC(=O)C(C)(C)C)O)C)(O)C#CC(=O)OC |
| Title of publication | Chemoselective methylene oxidation in aromatic molecules |
| Authors of publication | Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White |
| Journal of publication | Nature Chemistry |
| Year of publication | 2019 |
| Journal volume | 11 |
| Pages of publication | 213 - 221 |
| a | 10.7987 ± 0.0004 Å |
| b | 9.1936 ± 0.0003 Å |
| c | 27.3628 ± 0.0011 Å |
| α | 90° |
| β | 97.543 ± 0.001° |
| γ | 90° |
| Cell volume | 2693.04 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215876 (current) | 2019-06-12 | cif/ Adding structures of 1551358 via cif-deposit CGI script. |
1551358.cif |
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Users of the data should acknowledge the original authors of the
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