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Information card for entry 7117379
Preview
| Coordinates | 7117379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S,S)-PhCOCH(COCH3)CH(Ph)CHCH2 |
|---|---|
| Formula | C19 H18 O2 |
| Calculated formula | C19 H18 O2 |
| SMILES | O=C([C@@H](C(=O)c1ccccc1)[C@H](C=C)c1ccccc1)C |
| Title of publication | Enantio- and diastereoselective asymmetric allylic alkylation catalyzed by a planar-chiral cyclopentadienyl ruthenium complex |
| Authors of publication | Naoya Kanbayashi; Kazuki Hosoda; Masanori Kato; Koichiro Takii; Taka-aki Okamura; Kiyotaka Onitsuka |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 10895 |
| a | 9.8399 ± 0.0006 Å |
| b | 7.9143 ± 0.0005 Å |
| c | 10.7479 ± 0.0008 Å |
| α | 90° |
| β | 112.006 ± 0.008° |
| γ | 90° |
| Cell volume | 776.02 ± 0.1 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
7117379.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117379.cif |
| 139853 | 2015-07-01 | cif/ Adding structures of 7117379 via cif-deposit CGI script. |
7117379.cif |
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Users of the data should acknowledge the original authors of the
structural data.