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Information card for entry 4129339
Preview
| Coordinates | 4129339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 B Br F N O2 |
|---|---|
| Calculated formula | C25 H18 B Br F N O2 |
| SMILES | Brc1ccc([N]2[B](F)(Oc3ccc4ccccc4c3C=2)C(=O)c2ccc(cc2)C)cc1 |
| Title of publication | Synthesis of chemically and configurationally stable monofluoro acylboronates: effect of ligand structure on their formation, properties, and reactivities. |
| Authors of publication | Noda, Hidetoshi; Bode, Jeffrey W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 11 |
| Pages of publication | 3958 - 3966 |
| a | 8.991 ± 0.003 Å |
| b | 11.016 ± 0.003 Å |
| c | 11.145 ± 0.003 Å |
| α | 81.671 ± 0.011° |
| β | 81.588 ± 0.012° |
| γ | 68.426 ± 0.01° |
| Cell volume | 1010.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4129339.cif |
| 240074 | 2019-11-25 | cif/ Adding structures of 4129339 via cif-deposit CGI script. |
4129339.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.