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Information card for entry 4514434
Preview
| Coordinates | 4514434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 O3 |
|---|---|
| Calculated formula | C14 H14 O3 |
| SMILES | OC[C@]1([C@@H]2[C@H]1C=Cc1ccccc21)C(=O)CO |
| Title of publication | Enantioselective Ruthenium(II)-Catalyzed Access to Benzonorcaradienes by Coupling of Oxabenzonorbornadienes and Alkynes |
| Authors of publication | Park, Sung Hwan; Wang, Shou-Guo; Cramer, Nicolai |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 10226 |
| a | 6.44696 ± 0.00018 Å |
| b | 6.98494 ± 0.00019 Å |
| c | 23.6748 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1066.11 ± 0.05 Å3 |
| Cell temperature | 140 ± 0.1 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0266 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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 |
|---|---|---|---|
| 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. |
4514434.cif |
| 219536 | 2019-10-28 | cif/ Adding structures of 4514434 via cif-deposit CGI script. |
4514434.cif |
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Users of the data should acknowledge the original authors of the
structural data.