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Information card for entry 4129341
Preview
| Coordinates | 4129341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 B F N O2 |
|---|---|
| Calculated formula | C19 H15 B F N O2 |
| SMILES | F[B]1(Oc2c(c3[n]1cccc3)cccc2)C(=O)c1ccc(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 | 8.0565 ± 0.0007 Å |
| b | 9.3185 ± 0.0008 Å |
| c | 11.2177 ± 0.0009 Å |
| α | 71.286 ± 0.002° |
| β | 88.038 ± 0.002° |
| γ | 76.741 ± 0.002° |
| Cell volume | 775.67 ± 0.11 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4129341.cif |
| 240076 | 2019-11-25 | cif/ Adding structures of 4129341 via cif-deposit CGI script. |
4129341.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.