Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033260
Preview
Coordinates | 4033260.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | G02951040 |
---|---|
Chemical name | gene334 |
Formula | C22 H22 N2 O |
Calculated formula | C22 H22 N2 O |
SMILES | c1c2c3cc(ccc3n3CCCc(c(CCCC)n1)c23)c1ccco1 |
Title of publication | Isocanthine Synthesis via Rh(III)-Catalyzed Intramolecular C─H Functionalization. |
Authors of publication | Chen, Anthony Y.; Lu, Qianqian; Fu, Yao; Sarpong, Richmond; Stoltz, Brian M.; Zhang, Haiming |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
a | 7.9922 ± 0.0005 Å |
b | 8.6781 ± 0.0005 Å |
c | 12.2571 ± 0.0007 Å |
α | 91.753 ± 0.001° |
β | 97.967 ± 0.001° |
γ | 98.996 ± 0.001° |
Cell volume | 830.37 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0542 |
Residual factor for significantly intense reflections | 0.0399 |
Weighted residual factors for significantly intense reflections | 0.0969 |
Weighted residual factors for all reflections included in the refinement | 0.1094 |
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/4033260.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.