Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7213518
Preview
Coordinates | 7213518.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (1S,2S)-2-phenyl-1,3-dithiane-1-oxide |
---|---|
Formula | C10 H12 O S2 |
Calculated formula | C10 H12 O S2 |
SMILES | S1(=O)[C@H](SCCC1)c1ccccc1 |
Title of publication | Dioxygenase-catalysed mono-, di- and tri-oxygenation of dialkyl sulfides and thioacetals: chemoenzymatic synthesis of enantiopure cis-diol sulfoxides |
Authors of publication | Derek R. Boyd; Narain D. Sharma; Simon A. Haughey; John F. Malone; Alistair W. T. King; Brian T. McMurray; André Alves-Areias; Christopher C. R. Allen; Robert Holt; Howard Dalton |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 2001 |
Journal issue | 24 |
Pages of publication | 3288 - 3296 |
a | 5.6341 ± 0.0017 Å |
b | 10.142 ± 0.004 Å |
c | 18.013 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1029.3 ± 0.6 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 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 | 0.0356 |
Residual factor for significantly intense reflections | 0.0301 |
Weighted residual factors for significantly intense reflections | 0.0737 |
Weighted residual factors for all reflections included in the refinement | 0.0776 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/7213518.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.