Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546111
Preview
| Coordinates | 1546111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 N O4 |
|---|---|
| Calculated formula | C17 H17 N O4 |
| SMILES | c1(ccc(cc1)OC)N(=C1COO[C@]1(C)c1ccccc1)=O |
| Title of publication | Ground-State Dioxygen Undergoes Metal-Free [3+2]-Annulations with Allenes and Nitrosoarenes Under Ambient Conditions |
| Authors of publication | Liu, Rai-Shung; Liu, Jinxian; Skaria, Manisha; Sharma, Pankaj; Chiang, Yun-Wei |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 8.48 ± 0.007 Å |
| b | 5.698 ± 0.004 Å |
| c | 15.656 ± 0.013 Å |
| α | 90° |
| β | 93.2 ± 0.05° |
| γ | 90° |
| Cell volume | 755.3 ± 1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.2549 |
| Residual factor for significantly intense reflections | 0.1803 |
| Weighted residual factors for significantly intense reflections | 0.4062 |
| Weighted residual factors for all reflections included in the refinement | 0.4474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196954 (current) | 2017-05-25 | cif/ Adding structures of 1546108, 1546109, 1546110, 1546111 via cif-deposit CGI script. |
1546111.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.