Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036986
Preview
| Coordinates | 4036986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H27 Cl2 I2 N3 O5 S2 |
|---|---|
| Calculated formula | C27 H27 Cl2 I2 N3 O5 S2 |
| Title of publication | Iodine(III)-Mediated Selective Intermolecular C-H Amination for the Chemical Diversification of Tryptamines. |
| Authors of publication | Bosnidou, Alexandra E.; Millán, Alba; Ceballos, Javier; Martínez, Claudio; Muñiz, Kilian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 15 |
| Pages of publication | 6496 - 6504 |
| a | 9.2918 ± 0.0005 Å |
| b | 20.7021 ± 0.001 Å |
| c | 16.4894 ± 0.0008 Å |
| α | 90° |
| β | 98.469 ± 0.002° |
| γ | 90° |
| Cell volume | 3137.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235519 (current) | 2019-11-23 | cif/ Adding structures of 4036986 via cif-deposit CGI script. |
4036986.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.