Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555536
Preview
Coordinates | 1555536.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H15 Br O3 S |
---|---|
Calculated formula | C15 H15 Br O3 S |
SMILES | Brc1ccccc1S(=O)(=O)C[C@@](c1ccccc1)(O)C |
Title of publication | Synthesis of β-Hydroxysulfones from Sulfonyl Chlorides and Alkenes Utilizing Visible Light Photocatalytic Sequences. |
Authors of publication | Pagire, Santosh K.; Paria, Suva; Reiser, Oliver |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 9 |
Pages of publication | 2106 - 2109 |
a | 5.92604 ± 0.00015 Å |
b | 12.2676 ± 0.0003 Å |
c | 9.9444 ± 0.0002 Å |
α | 90° |
β | 103.755 ± 0.002° |
γ | 90° |
Cell volume | 702.21 ± 0.03 Å3 |
Cell temperature | 123 ± 0.2 K |
Ambient diffraction temperature | 123 ± 0.2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0421 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.1079 |
Weighted residual factors for all reflections included in the refinement | 0.1082 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/1555536.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.