Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034822
Preview
Coordinates | 4034822.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H15 N2 O0 |
---|---|
Calculated formula | C20 H14 N2 |
SMILES | n1c2c(cccc2)c(nc1c1ccccc1)c1ccccc1 |
Title of publication | Copper-Catalyzed Synthesis of Substituted Quinazolines from Benzonitriles and 2-Ethynylanilines via Carbon-Carbon Bond Cleavage Using Molecular Oxygen. |
Authors of publication | Wang, Xu; He, Dandan; Huang, Yubing; Fan, Qihang; Wu, Wanqing; Jiang, Huanfeng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 10 |
Pages of publication | 5458 - 5466 |
a | 10.617 ± 0.002 Å |
b | 6.9496 ± 0.0014 Å |
c | 20.782 ± 0.006 Å |
α | 90° |
β | 110.52 ± 0.03° |
γ | 90° |
Cell volume | 1436.1 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1436 |
Residual factor for significantly intense reflections | 0.0545 |
Weighted residual factors for significantly intense reflections | 0.1283 |
Weighted residual factors for all reflections included in the refinement | 0.1976 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
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/4034822.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.