Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105561
Preview
Coordinates | 4105561.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H28 O2 S |
---|---|
Calculated formula | C21 H28 O2 S |
SMILES | S(C[C@@]12C[C@]3(O[C@]3(C[C@@H]2CC(CC1=O)(C)C)C)C)c1ccccc1 |
Title of publication | Antarafacial Mediation of Oxygen Delivery by a Phenylsulfinyl Group in the Epoxidation of Proximal Double Bonds: Intramolecular Trapping of an Early Pummerer Intermediate with Stereoelectronic Control |
Authors of publication | Yandong Zhang; Jun Hee Lee; Samuel J. Danishefsky |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 752 - 755 |
a | 5.9163 ± 0.0011 Å |
b | 11.863 ± 0.002 Å |
c | 26.721 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1875.4 ± 0.6 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0701 |
Residual factor for significantly intense reflections | 0.0454 |
Weighted residual factors for significantly intense reflections | 0.0873 |
Weighted residual factors for all reflections included in the refinement | 0.0966 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
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/4105561.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.