Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032809
Preview
Coordinates | 4032809.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H13 N3 O |
---|---|
Calculated formula | C16 H13 N3 O |
SMILES | O=C(c1nnn(Cc2ccccc2)c1)c1ccccc1 |
Title of publication | Copper-Catalyzed Oxidative Cross-Dehydrogenative Coupling/Oxidative Cycloaddition: Synthesis of 4-Acyl-1,2,3-Triazoles. |
Authors of publication | Liu, Yi; Nie, Gang; Zhou, Zhongzhen; Jia, Lihui; Chen, Yunfeng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 17 |
Pages of publication | 9198 - 9203 |
a | 10.951 ± 0.0007 Å |
b | 11.4414 ± 0.0007 Å |
c | 11.9203 ± 0.0007 Å |
α | 86.741 ± 0.005° |
β | 63.415 ± 0.006° |
γ | 86.611 ± 0.005° |
Cell volume | 1332.53 ± 0.16 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0763 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1104 |
Weighted residual factors for all reflections included in the refinement | 0.1308 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
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/4032809.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.