Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028488
Preview
Coordinates | 4028488.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H19 N O2 |
---|---|
Calculated formula | C20 H19 N O2 |
SMILES | N1(Cc2cc(OC)c(OC)cc2c2c1c1c(cccc1)cc2)C |
Title of publication | Expeditious Approach to Pyrrolophenanthridones, Phenanthridines, and Benzo[c]phenanthridines via Organocatalytic Direct Biaryl-Coupling Promoted by Potassium tert-Butoxide |
Authors of publication | Subhadip De; Sourabh Mishra; Badrinath N. Kakde; Dhananjay Dey; Alakesh Bisai |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 7823 - 7844 |
a | 10.9095 ± 0.0006 Å |
b | 12.0094 ± 0.0007 Å |
c | 13.3449 ± 0.0007 Å |
α | 72.715 ± 0.002° |
β | 80.074 ± 0.003° |
γ | 78.396 ± 0.002° |
Cell volume | 1623.43 ± 0.16 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0735 |
Residual factor for significantly intense reflections | 0.0467 |
Weighted residual factors for significantly intense reflections | 0.121 |
Weighted residual factors for all reflections included in the refinement | 0.1367 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
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/4028488.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.