Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155849
Preview
| Coordinates | 7155849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H17 Cl N2 S |
|---|---|
| Calculated formula | C23 H17 Cl N2 S |
| SMILES | C1(=NCCc2c1c(c1cccs1)nc1cc(c(cc21)C)Cl)c1ccccc1 |
| Title of publication | Gold-catalyzed Intramolecular Cyclization/Condensation Sequence: Synthesis of 1,2-Dihydro[c][2,7]naphthyridines |
| Authors of publication | karunakar, Galla venkata; Kommuru, Goutham; Kadiyala, Veerabhushanam; Balasubramanian, Sridhar |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 8.312 ± 0.0005 Å |
| b | 10.2393 ± 0.0007 Å |
| c | 21.6965 ± 0.0014 Å |
| α | 90° |
| β | 97.053 ± 0.001° |
| γ | 90° |
| Cell volume | 1832.6 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199963 (current) | 2017-08-26 | cif/ Adding structures of 7155849 via cif-deposit CGI script. |
7155849.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.