Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025281
Preview
Coordinates | 4025281.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H40 Cl4 Ir N O4 P2 |
---|---|
Calculated formula | C47 H38 Cl2 Ir N O4 P2 |
SMILES | [Ir]1234([P](c5c(cccc5)c5ccccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)c1c2ccc(N(=O)=O)c1)[CH2]=[CH]3C4.ClCCl |
Title of publication | Enantioselective Carbonyl Allylation, Crotylation, and tert-Prenylation of Furan Methanols and Furfurals via Iridium-Catalyzed Transfer Hydrogenation |
Authors of publication | Benjamin Bechem; Ryan L. Patman; A. Stephen K. Hashmi; Michael J. Krische |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 1795 - 1798 |
a | 12.7104 ± 0.0015 Å |
b | 13.594 ± 0.002 Å |
c | 13.826 ± 0.002 Å |
α | 95.815 ± 0.002° |
β | 110.995 ± 0.003° |
γ | 97.873 ± 0.003° |
Cell volume | 2179.9 ± 0.5 Å3 |
Cell temperature | 233 ± 2 K |
Ambient diffraction temperature | 233 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0321 |
Residual factor for significantly intense reflections | 0.0282 |
Weighted residual factors for significantly intense reflections | 0.0707 |
Weighted residual factors for all reflections included in the refinement | 0.0734 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.7107 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/4025281.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.