Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121964
Preview
Coordinates | 4121964.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H23 N O3 S |
---|---|
Calculated formula | C22 H23 N O3 S |
SMILES | S(=O)(=O)(NC[C@@H](c1c(OC)cccc1)c1ccccc1)c1ccc(cc1)C |
Title of publication | Pd/NHC-Catalyzed Enantiospecific and Regioselective Suzuki-Miyaura Arylation of 2-Arylaziridines: Synthesis of Enantioenriched 2-Arylphenethylamine Derivatives. |
Authors of publication | Takeda, Youhei; Ikeda, Yuki; Kuroda, Akinobu; Tanaka, Shino; Minakata, Satoshi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 24 |
Pages of publication | 8544 - 8547 |
a | 5.2361 ± 0.0001 Å |
b | 13.5746 ± 0.0003 Å |
c | 27.6919 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1968.28 ± 0.07 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.1056 |
Residual factor for significantly intense reflections | 0.0708 |
Weighted residual factors for significantly intense reflections | 0.1162 |
Weighted residual factors for all reflections included in the refinement | 0.1282 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
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/4121964.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.