Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4037428
Preview
Coordinates | 4037428.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H21 B F4 N2 O0 |
---|---|
Calculated formula | C28 H21 B F4 N2 |
SMILES | n12c(cc3ccc(cc13)C)c(c([n+]1c2cccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-] |
Title of publication | Cp*Co<sup>III</sup>-Catalyzed Synthesis of Pyrido[2',1':2,3]pyrimido[1,6-a]indol-5-iums via Tandem C-H Activation and Subsequent Annulation from 1-(Pyridin-2-yl)-1H-indoles and Internal Alkynes. |
Authors of publication | Yang, Yuhan; Li, Bo; Liu, Wenmin; Zhang, Rumeng; Yu, Lintao; Ma, Qin-Ge; Lv, Rongrong; Du, Donghua; Li, Ting |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 22 |
Pages of publication | 11335 - 11345 |
a | 8.283 ± 0.013 Å |
b | 9.617 ± 0.015 Å |
c | 15.51 ± 0.02 Å |
α | 96.05 ± 0.03° |
β | 101.76 ± 0.03° |
γ | 107.07 ± 0.03° |
Cell volume | 1138 ± 3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1416 |
Residual factor for significantly intense reflections | 0.0774 |
Weighted residual factors for significantly intense reflections | 0.2262 |
Weighted residual factors for all reflections included in the refinement | 0.2757 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
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/4037428.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.