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Information card for entry 7118375
Preview
| Coordinates | 7118375.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-((3S*,4S*)-6-bromo-2-oxo-3-((R*)-3-oxocycloheptyl)chroman-4-yl)acetate |
|---|---|
| Formula | C20 H23 Br O5 |
| Calculated formula | C20 H23 Br O5 |
| SMILES | Brc1cc2[C@H]([C@@H](C(=O)Oc2cc1)[C@@H]1CCCCC(=O)C1)CC(=O)OCC.Brc1cc2[C@@H]([C@H](C(=O)Oc2cc1)[C@H]1CCCCC(=O)C1)CC(=O)OCC |
| Title of publication | Sequential Mukaiyama-Michael reaction induced by carbon acids. |
| Authors of publication | Yanai, Hikaru; Kobayashi, Osamu; Takada, Kenji; Isono, Takuya; Satoh, Toshifumi; Matsumoto, Takashi |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 16 |
| Pages of publication | 3280 - 3283 |
| a | 12.0177 ± 0.0012 Å |
| b | 6.6196 ± 0.0006 Å |
| c | 23.898 ± 0.002 Å |
| α | 90° |
| β | 93.302 ± 0.001° |
| γ | 90° |
| Cell volume | 1898 ± 0.3 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| 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 | 0.0263 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118375.cif |
| 177674 | 2016-03-05 | cif/ Updating files of 7118367, 7118368, 7118369, 7118370, 7118371, 7118372, 7118373, 7118374, 7118375 Original log message: Adding full bibliography for 7118367--7118375.cif. |
7118375.cif |
| 173630 | 2016-01-07 | cif/ Adding structures of 7118367, 7118368, 7118369, 7118370, 7118371, 7118372, 7118373, 7118374, 7118375 via cif-deposit CGI script. |
7118375.cif |
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