Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032254
Preview
Coordinates | 4032254.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H8 F9 N3 O |
---|---|
Calculated formula | C15 H8 F9 N3 O |
Title of publication | Reaction of Aldehydes/Ketones with Electron-Deficient 1,3,5-Triazines Leading to Functionalized Pyrimidines as Diels-Alder/Retro-Diels-Alder Reaction Products: Reaction Development and Mechanistic Studies. |
Authors of publication | Yang, Kai; Dang, Qun; Cai, Pei-Jun; Gao, Yang; Yu, Zhi-Xiang; Bai, Xu |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 5 |
Pages of publication | 2336 - 2344 |
a | 8.95 ± 0.001 Å |
b | 9.477 ± 0.001 Å |
c | 32.179 ± 0.002 Å |
α | 83.849 ± 0.002° |
β | 87.952 ± 0.002° |
γ | 64.773 ± 0.001° |
Cell volume | 2454.7 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1039 |
Residual factor for significantly intense reflections | 0.0686 |
Weighted residual factors for significantly intense reflections | 0.1757 |
Weighted residual factors for all reflections included in the refinement | 0.2111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4032254.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.