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Information card for entry 4128103
Preview
| Coordinates | 4128103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 O2 |
|---|---|
| Calculated formula | C17 H16 O2 |
| SMILES | [C@@H]1([C@H](C1)[C@H](O)c1ccccc1)C(=O)c1ccccc1.[C@H]1([C@@H](C1)[C@@H](O)c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | Rh(III)-Catalyzed C-H Activation-Initiated Directed Cyclopropanation of Allylic Alcohols. |
| Authors of publication | Phipps, Erik J. T.; Rovis, Tomislav |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 17 |
| Pages of publication | 6807 - 6811 |
| a | 20.049 ± 0.0006 Å |
| b | 5.46156 ± 0.00014 Å |
| c | 25.6163 ± 0.0008 Å |
| α | 90° |
| β | 107.386 ± 0.003° |
| γ | 90° |
| Cell volume | 2676.81 ± 0.14 Å3 |
| Cell temperature | 100.2 ± 0.4 K |
| Ambient diffraction temperature | 100.2 ± 0.4 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128103.cif |
| 221233 | 2019-11-03 | cif/ Adding structures of 4128103 via cif-deposit CGI script. |
4128103.cif |
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Users of the data should acknowledge the original authors of the
structural data.