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Information card for entry 1547561
Preview
| Coordinates | 1547561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Q075 |
|---|---|
| Formula | C13 H12 O3 |
| Calculated formula | C13 H12 O3 |
| SMILES | O(C(=O)[C@@]1([C@H]2OC=C[C@@H]12)c1ccccc1)C |
| Title of publication | Rh(II)-Catalyzed Cyclopropanation of Furans and Its Application to the Total Synthesis of Natural Product Derivatives. |
| Authors of publication | Lehner, Verena; Davies, Huw M. L.; Reiser, Oliver |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4722 - 4725 |
| a | 8.1779 ± 0.0002 Å |
| b | 8.8079 ± 0.0002 Å |
| c | 15.2085 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1095.47 ± 0.04 Å3 |
| Cell temperature | 122.99 ± 0.1 K |
| Ambient diffraction temperature | 122.99 ± 0.1 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.0611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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 |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547561.cif |
| 201712 | 2017-10-05 | cif/ Adding structures of 1547561 via cif-deposit CGI script. |
1547561.cif |
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Users of the data should acknowledge the original authors of the
structural data.