Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4119740
Preview
Coordinates | 4119740.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H11 Br2 N O |
---|---|
Calculated formula | C16 H11 Br2 N O |
SMILES | Brc1ccc(Br)c(c1N)c1c(O)ccc2ccccc12 |
Title of publication | Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2-Amino-2'-hydroxy-1,1'-biaryls and Mechanism by DFT Calculations |
Authors of publication | Hongyin Gao; Daniel H. Ess; Muhammed Yousufuddin; László Kürti |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 7086 - 7089 |
a | 13.047 ± 0.003 Å |
b | 9.0053 ± 0.0017 Å |
c | 13.195 ± 0.003 Å |
α | 90° |
β | 116.661 ± 0.002° |
γ | 90° |
Cell volume | 1385.5 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0513 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0843 |
Weighted residual factors for all reflections included in the refinement | 0.0914 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
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/4119740.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.