Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125465
Preview
| Coordinates | 4125465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H22 I N O2 |
|---|---|
| Calculated formula | C17 H22 I N O2 |
| Title of publication | Palladium-Catalyzed Hydrohalogenation of 1,6-Enynes: Hydrogen Halide Salts and Alkyl Halides as Convenient HX Surrogates. |
| Authors of publication | Petrone, David A.; Franzoni, Ivan; Ye, Juntao; Rodríguez, José F; Poblador-Bahamonde, Amalia I; Lautens, Mark |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 9 |
| Pages of publication | 3546 - 3557 |
| a | 9.6103 ± 0.0007 Å |
| b | 9.9716 ± 0.0007 Å |
| c | 10.1536 ± 0.0008 Å |
| α | 75.6 ± 0.002° |
| β | 84.472 ± 0.002° |
| γ | 64.298 ± 0.002° |
| Cell volume | 849.13 ± 0.11 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4125465.cif |
| 194837 | 2017-04-04 | cif/ Updating files of 4125463, 4125464, 4125465 Original log message: Adding full bibliography for 4125463--4125465.cif. |
4125465.cif |
| 192533 | 2017-03-01 | cif/ Adding structures of 4125465 via cif-deposit CGI script. |
4125465.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.