Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131043
Preview
| Coordinates | 4131043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 N2 O4 |
|---|---|
| Calculated formula | C25 H22 N2 O4 |
| Title of publication | Catalytic, Regioselective Hydrocarbofunctionalization of Unactivated Alkenes with Diverse C-H Nucleophiles. |
| Authors of publication | Yang, Kin S.; Gurak, Jr, John A; Liu, Zhen; Engle, Keary M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 44 |
| Pages of publication | 14705 - 14712 |
| a | 13.7635 ± 0.0004 Å |
| b | 6.7495 ± 0.0002 Å |
| c | 24.5387 ± 0.0007 Å |
| α | 90° |
| β | 99.39 ± 0.001° |
| γ | 90° |
| Cell volume | 2249.02 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.1645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131043.cif |
| 241351 | 2019-11-25 | cif/ Adding structures of 4131043 via cif-deposit CGI script. |
4131043.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.