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Information card for entry 4514141
Preview
| Coordinates | 4514141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 |
|---|---|
| Calculated formula | C18 H18 |
| SMILES | c1(ccccc1)/C=C/[C@@H]1C[C@@H]1c1cccc(c1)C |
| Title of publication | Stereoselective cis-Vinylcyclopropanation via a Gold(I)-Catalyzed Retro-Buchner Reaction under Mild Conditions. |
| Authors of publication | Herlé, Bart; Holstein, Philipp M.; Echavarren, Antonio M. |
| Journal of publication | ACS catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 3668 - 3675 |
| a | 9.035 ± 0.002 Å |
| b | 5.7594 ± 0.0015 Å |
| c | 13.277 ± 0.003 Å |
| α | 90° |
| β | 100.891 ± 0.007° |
| γ | 90° |
| Cell volume | 678.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514141.cif |
| 197210 | 2017-06-04 | cif/ Adding structures of 4514141 via cif-deposit CGI script. |
4514141.cif |
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Users of the data should acknowledge the original authors of the
structural data.