Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7212443
Preview
Coordinates | 7212443.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H18 O4 S |
---|---|
Calculated formula | C16 H18 O4 S |
SMILES | COc1ccccc1S(=O)(=O)[C@H](C)c1ccccc1OC |
Title of publication | Does intermolecular SO⋯H‒C‒SO hydrogen bonding in sulfoxides and sulfones provide a robust supramolecular synthon in the solid state? |
Authors of publication | Brondel, Nicolas; Moynihan, Eamonn J. A.; Lehane, K. Niamh; Eccles, Kevin S.; Elcoate, Curtis J.; Coles, Simon J.; Lawrence, Simon E.; Maguire, Anita R. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 10 |
Pages of publication | 2910 |
a | 7.0952 ± 0.0003 Å |
b | 12.2671 ± 0.0005 Å |
c | 8.6368 ± 0.0004 Å |
α | 90° |
β | 94.274 ± 0.002° |
γ | 90° |
Cell volume | 749.64 ± 0.06 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0405 |
Residual factor for significantly intense reflections | 0.0319 |
Weighted residual factors for significantly intense reflections | 0.0783 |
Weighted residual factors for all reflections included in the refinement | 0.081 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 0.71069 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/7212443.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.