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Information card for entry 4124310
Preview
| Coordinates | 4124310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 O2 |
|---|---|
| Calculated formula | C11 H10 O2 |
| SMILES | o1c(=O)cc(c2ccccc12)CC |
| Title of publication | A Bio-Inspired, Catalytic E → Z Isomerization of Activated Olefins. |
| Authors of publication | Metternich, Jan B.; Gilmour, Ryan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 35 |
| Pages of publication | 11254 - 11257 |
| a | 6.8381 ± 0.0003 Å |
| b | 7.5909 ± 0.0003 Å |
| c | 8.7535 ± 0.0004 Å |
| α | 79.408 ± 0.002° |
| β | 78.421 ± 0.002° |
| γ | 72.627 ± 0.002° |
| Cell volume | 421.07 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 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. |
4124310.cif |
| 160532 | 2015-10-06 | cif/ Updating files of 4124310 Original log message: Adding full bibliography for 4124310.cif. |
4124310.cif |
| 153791 | 2015-08-30 | cif/ Adding structures of 4124310 via cif-deposit CGI script. |
4124310.cif |
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Users of the data should acknowledge the original authors of the
structural data.