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Information card for entry 1557263
Preview
| Coordinates | 1557263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 O2 |
|---|---|
| Calculated formula | C22 H22 O2 |
| SMILES | [C@@]12(O)[C@@](C)(C(=O)CC1)CC(=C\c1ccccc1)/c1c2cc(C)cc1 |
| Title of publication | Catalytic enantioselective arylative cyclizations of alkynyl 1,3-diketones by 1,4-rhodium(i) migration |
| Authors of publication | Groves, Alistair; Sun, Jinwei; Parke, Hal R. I.; Callingham, Michael; Argent, Stephen P.; Taylor, Laurence J.; Lam, Hon Wai |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 10 |
| Pages of publication | 2759 - 2764 |
| a | 9.5439 ± 0.0002 Å |
| b | 10.5734 ± 0.0002 Å |
| c | 17.3218 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1747.97 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1557263.cif |
| 257292 | 2020-10-06 | cif/ Updating files of 1557262, 1557263 Original log message: Adding full bibliography for 1557262--1557263.cif. |
1557263.cif |
| 250217 | 2020-04-05 | cif/ Updating files of 1557262, 1557263 Original log message: Adding full bibliography for 1557262--1557263.cif. |
1557263.cif |
| 247928 | 2020-02-07 | cif/ Adding structures of 1557262, 1557263 via cif-deposit CGI script. |
1557263.cif |
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Users of the data should acknowledge the original authors of the
structural data.