Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516132
Preview
Coordinates | 1516132.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H14 Br N2 O0.5 S |
---|---|
Calculated formula | C19 H14 Br N2 O0.5 S |
SMILES | O.Brc1ccc(c2nc3n(cccc3)c2Sc2ccccc2)cc1 |
Title of publication | N-chlorosuccinimide-promoted regioselective sulfenylation of imidazoheterocycles at room temperature. |
Authors of publication | Ravi, Chitrakar; Chandra Mohan, Darapaneni; Adimurthy, Subbarayappa |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 11 |
Pages of publication | 2978 - 2981 |
a | 11.406 ± 0.002 Å |
b | 14.522 ± 0.003 Å |
c | 20.97 ± 0.004 Å |
α | 90° |
β | 104.457 ± 0.003° |
γ | 90° |
Cell volume | 3363.4 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0481 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.0952 |
Weighted residual factors for all reflections included in the refinement | 0.1016 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516132.html
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.