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Information card for entry 4129333
Preview
| Coordinates | 4129333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 B F N O2 |
|---|---|
| Calculated formula | C20 H17 B F N O2 |
| SMILES | F[B]1(Oc2c(c3[n]1ccc(c3)C)cccc2)C(=O)c1ccc(cc1)C |
| 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 | 7.3951 ± 0.0008 Å |
| b | 9.2405 ± 0.001 Å |
| c | 12.4955 ± 0.0013 Å |
| α | 94.9772 ± 0.0019° |
| β | 92.9909 ± 0.0018° |
| γ | 99.6841 ± 0.0019° |
| Cell volume | 836.59 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
4129333.cif |
| 240068 | 2019-11-25 | cif/ Adding structures of 4129333 via cif-deposit CGI script. |
4129333.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.