Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555132
Preview
| Coordinates | 1555132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br N3 O2 S |
|---|---|
| Calculated formula | C16 H10 Br N3 O2 S |
| SMILES | c1(c2c(ccn1)c1ccccc1n2S(=O)(=O)c1cccnc1)Br |
| Title of publication | Access to 2-substituted 1-pyridin-3-yl-β-carboline derivatives by intramolecular radical cyclization-ring opening-SNAr substitution |
| Authors of publication | Recio, Javier; Pérez-Redondo, Adrián; Alvarez-Builla, Julio; Burgos, Carolina |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3300 |
| a | 8.3252 ± 0.0006 Å |
| b | 9.8395 ± 0.0012 Å |
| c | 11.1869 ± 0.0013 Å |
| α | 65.08 ± 0.009° |
| β | 71.705 ± 0.009° |
| γ | 67.231 ± 0.006° |
| Cell volume | 753.73 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238342 (current) | 2019-11-24 | cif/ Adding structures of 1555131, 1555132 via cif-deposit CGI script. |
1555132.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.