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Information card for entry 4131155
Preview
| Coordinates | 4131155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H7 B O2 |
|---|---|
| Calculated formula | C8 H7 B O2 |
| SMILES | O1c2c(C=CB1O)cccc2 |
| Title of publication | Nickel-Catalyzed Boron Insertion into the C2-O Bond of Benzofurans. |
| Authors of publication | Saito, Hayate; Otsuka, Shinya; Nogi, Keisuke; Yorimitsu, Hideki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 47 |
| Pages of publication | 15315 - 15318 |
| a | 5.9556 ± 0.0011 Å |
| b | 14.713 ± 0.003 Å |
| c | 16.417 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1438.5 ± 0.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0281 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131155.cif |
| 241435 | 2019-11-25 | cif/ Adding structures of 4131155 via cif-deposit CGI script. |
4131155.cif |
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Users of the data should acknowledge the original authors of the
structural data.