Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104294
Preview
Coordinates | 4104294.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H31 N O5 S |
---|---|
Calculated formula | C24 H31 N O5 S |
SMILES | S(=O)(=O)(N1[C@H](CC[C@H]1CC(=O)c1c(OC)cc(OC)cc1)C(C)C)c1ccc(cc1)C |
Title of publication | Multicatalytic Synthesis of α-Pyrrolidinyl Ketones via a Tandem Palladium(II)/Indium(III)-Catalyzed Aminochlorocarbonylation/Friedel-Crafts Acylation Reaction |
Authors of publication | Tim A. Cernak; Tristan H. Lambert |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 3124 - 3125 |
a | 7.6139 ± 0.0004 Å |
b | 12.7418 ± 0.0007 Å |
c | 24.1476 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2342.7 ± 0.2 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0329 |
Residual factor for significantly intense reflections | 0.0312 |
Weighted residual factors for significantly intense reflections | 0.0863 |
Weighted residual factors for all reflections included in the refinement | 0.0878 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/4104294.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.