Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4518711
Preview
| Coordinates | 4518711.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H21 N O2 |
|---|---|
| Calculated formula | C25 H21 N O2 |
| Title of publication | Gold(I)-Catalyzed Synthesis of 3-Sulfenyl Pyrroles and Indoles by a Regioselective Annulation of Alkynyl Thioethers |
| Authors of publication | Simm, Peter E.; Sekar, Prakash; Richardson, Jeffery; Davies, Paul W. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 6357 - 6362 |
| a | 19.2387 ± 0.0009 Å |
| b | 12.2869 ± 0.0002 Å |
| c | 10.5907 ± 0.0005 Å |
| α | 90° |
| β | 130.407 ± 0.007° |
| γ | 90° |
| Cell volume | 1906.3 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265185 (current) | 2021-05-14 | cif/ Adding structures of 4518711 via cif-deposit CGI script. |
4518711.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.