Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4129340
Preview
| Coordinates | 4129340.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]1cc(cc3)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 | 11.4687 ± 0.0017 Å |
| b | 9.8441 ± 0.0014 Å |
| c | 14.44 ± 0.002 Å |
| α | 90° |
| β | 90.605 ± 0.003° |
| γ | 90° |
| Cell volume | 1630.2 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
4129340.cif |
| 240075 | 2019-11-25 | cif/ Adding structures of 4129340 via cif-deposit CGI script. |
4129340.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.