Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7131028
Preview
| Coordinates | 7131028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Allylated |
|---|---|
| Formula | C26 H28 N2 O3 |
| Calculated formula | C26 H28 N2 O3 |
| SMILES | O=C(OC(C)(C)C)/C=C/Cc1c(c(ccc1C)C)C(=O)Nc1c2ncccc2ccc1 |
| Title of publication | A Switch to Vinylogous Reactivity of Vinyl Diazo Esters for the C-H Allylation of Benzamides by Merging Cobalt and Photoredox Catalysis |
| Authors of publication | Khot, Nandkishor Prakash; Deo, Nitish Kumar; Kapur, Manmohan |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 5.3986 ± 0.0008 Å |
| b | 11.9982 ± 0.0017 Å |
| c | 18.382 ± 0.003 Å |
| α | 104.537 ± 0.006° |
| β | 91.863 ± 0.006° |
| γ | 98.368 ± 0.005° |
| Cell volume | 1137.3 ± 0.3 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279570 (current) | 2022-11-26 | cif/ Adding structures of 7131028 via cif-deposit CGI script. |
7131028.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.