Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035278
Preview
Coordinates | 4035278.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H17 N O3 |
---|---|
Calculated formula | C24 H17 N O3 |
SMILES | O=c1n2c(c(c3c1cccc3)c1ccccc1)c1ccccc1C2C(=O)OC |
Title of publication | Rh(III)-Catalyzed Oxidative Annulation of Isoquinolones with Diazoketoesters Featuring an in Situ Deacylation: Synthesis of Isoindoloisoquinolones and Their Transformation to Rosettacin Analogues. |
Authors of publication | Guo, Shenghai; Sun, Lincong; Wang, Fang; Zhang, Xinying; Fan, Xuesen |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 19 |
Pages of publication | 12034 - 12043 |
a | 5.97007 ± 0.00013 Å |
b | 10.7499 ± 0.0003 Å |
c | 14.3987 ± 0.0004 Å |
α | 81.279 ± 0.002° |
β | 84.444 ± 0.002° |
γ | 84.681 ± 0.002° |
Cell volume | 906.24 ± 0.04 Å3 |
Cell temperature | 295.99 ± 0.1 K |
Ambient diffraction temperature | 295.99 ± 0.1 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 | 0.049 |
Residual factor for significantly intense reflections | 0.0464 |
Weighted residual factors for significantly intense reflections | 0.1211 |
Weighted residual factors for all reflections included in the refinement | 0.1232 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4035278.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.