Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106500
Preview
Coordinates | 4106500.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | YS-11-04 |
---|---|
Chemical name | trans-3,4-dibenzoyl-tosylpyrrolidine |
Formula | C25 H23 N O4 S |
Calculated formula | C25 H23 N O4 S |
SMILES | S(=O)(=O)(c1ccc(cc1)C)N1C[C@H](C(=O)c2ccccc2)[C@H](C1)C(=O)c1ccccc1.S(=O)(=O)(c1ccc(cc1)C)N1C[C@@H](C(=O)c2ccccc2)[C@@H](C1)C(=O)c1ccccc1 |
Title of publication | Integrated Electrochemical-Chemical Oxidation Mediated by Alkoxysulfonium Ions |
Authors of publication | Yosuke Ashikari; Toshiki Nokami; Jun-ichi Yoshida |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 11840 - 11843 |
a | 12.9378 ± 0.0008 Å |
b | 8.0214 ± 0.0006 Å |
c | 20.4472 ± 0.0011 Å |
α | 90° |
β | 96.7134 ± 0.0018° |
γ | 90° |
Cell volume | 2107.4 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.0428 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.0988 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71075 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/4106500.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.