Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121097
Preview
Coordinates | 4121097.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H34 F6 N3 O3 P S |
---|---|
Calculated formula | C38 H34 F6 N3 O3 P S |
SMILES | S=C(N[C@@H](CN=P(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F |
Title of publication | Bifunctional Iminophosphorane Organocatalysts for Enantioselective Synthesis: Application to the Ketimine Nitro-Mannich Reaction |
Authors of publication | Marta G. Núñez; Alistair J. M. Farley; Darren J. Dixon |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 16348 - 16351 |
a | 22.8761 ± 0.0001 Å |
b | 22.8761 ± 0.0001 Å |
c | 14.2626 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 6463.88 ± 0.06 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 7 |
Space group number | 154 |
Hermann-Mauguin space group symbol | P 32 2 1 |
Hall space group symbol | P 32 2" |
Residual factor for all reflections | 0.0463 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for all reflections | 0.106 |
Weighted residual factors for significantly intense reflections | 0.102 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9059 |
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/4121097.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.