Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029356
Preview
Coordinates | 4029356.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H20 N2 O |
---|---|
Calculated formula | C30 H20 N2 O |
SMILES | n1(c(c(c2c(c1=O)cccc2)c1ccccc1)c1ccccc1)c1c2ncccc2ccc1 |
Title of publication | Ruthenium-Catalyzed Synthesis of Isoquinolones with 8-Aminoquinoline as a Bidentate Directing Group in C-H Functionalization. |
Authors of publication | Allu, Srinivasarao; Swamy, K. C. Kumara |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 9 |
Pages of publication | 3963 - 3972 |
a | 10.4838 ± 0.0012 Å |
b | 14.518 ± 0.002 Å |
c | 15.9147 ± 0.0018 Å |
α | 79.164 ± 0.011° |
β | 73.907 ± 0.01° |
γ | 71.712 ± 0.011° |
Cell volume | 2196.2 ± 0.5 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 | 0.1454 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.0999 |
Weighted residual factors for all reflections included in the refinement | 0.1321 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
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/4029356.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.