Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038637
Preview
| Coordinates | 4038637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 O4 |
|---|---|
| Calculated formula | C30 H26 O4 |
| SMILES | Oc1ccccc1C(=O)C[C@@H]([C@H](CC(=O)c1ccccc1O)c1ccccc1)c1ccccc1.Oc1ccccc1C(=O)C[C@H]([C@@H](CC(=O)c1ccccc1O)c1ccccc1)c1ccccc1 |
| Title of publication | Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application. |
| Authors of publication | Hosseini, Seyyedamirhossein; Thapa, Bishnu; Medeiros, Maria Jose; Pasciak, Erick M.; Pence, Michael A.; Twum, Eric B.; Karty, Jonathan A.; Gao, Xinfeng; Mubarak, Mohammad S.; Raghavachari, Krishnan; Peters, Dennis G. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 11.7533 ± 0.001 Å |
| b | 7.0684 ± 0.0006 Å |
| c | 28.577 ± 0.002 Å |
| α | 90° |
| β | 98.767 ± 0.003° |
| γ | 90° |
| Cell volume | 2346.4 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for all reflections | 0.111 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0047 |
| 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/4038637.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.