Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506478
Preview
Coordinates | 1506478.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H19 N4 O4 |
---|---|
Calculated formula | C19 H19 N4 O4 |
SMILES | N(=O)(=O)c1cc(N(=O)=O)c(N/N=C2CCCC(=C)[C@@]34C=C[C@@H](C[C@@H]23)C4)cc1.N(=O)(=O)c1cc(N(=O)=O)c(N/N=C2CCCC(=C)[C@]34C=C[C@H](C[C@H]23)C4)cc1 |
Title of publication | Intramolecular Diels-Alder cycloadditions of fulvenes. Application to the kigelinol, neoamphilectane, and kempane skeletons. |
Authors of publication | Hong, Bor-Cherng; Chen, Fon-Len; Chen, Shang-Hung; Liao, Ju-Hsiou; Lee, Gene-Hsiang |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 4 |
Pages of publication | 557 - 560 |
a | 9.795 ± 0.001 Å |
b | 12.533 ± 0.002 Å |
c | 15.01 ± 0.002 Å |
α | 90° |
β | 106.89 ± 0.01° |
γ | 90° |
Cell volume | 1763.2 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.121 |
Residual factor for significantly intense reflections | 0.0719 |
Weighted residual factors for significantly intense reflections | 0.1887 |
Weighted residual factors for all reflections included in the refinement | 0.2275 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
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/1506478.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.