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Information card for entry 1553204
Preview
| Coordinates | 1553204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-((1R*,2R*)-2-Hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethanone |
|---|---|
| Formula | C12 H14 O2 |
| Calculated formula | C12 H14 O2 |
| SMILES | O=C([C@@H]1[C@@H](O)CCc2ccccc12)C.O=C([C@H]1[C@H](O)CCc2ccccc12)C |
| Title of publication | Epoxy and aziridinyl enolsilanes in diastereoselective inter- and intramolecular Friedel–Crafts alkylations |
| Authors of publication | Ling, Jesse; Lam, Sze Kui; Lo, Brian; Lam, Sarah; Wong, Wing-Tak; Sun, Jian; Chen, Guanhua; Chiu, Pauline |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 457 |
| a | 9.8964 ± 0.0016 Å |
| b | 7.7982 ± 0.0013 Å |
| c | 13.421 ± 0.002 Å |
| α | 90° |
| β | 91.267 ± 0.002° |
| γ | 90° |
| Cell volume | 1035.5 ± 0.3 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553204.cif |
| 233694 | 2019-11-23 | cif/ Adding structures of 1553204 via cif-deposit CGI script. |
1553204.cif |
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Users of the data should acknowledge the original authors of the
structural data.