Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155647
Preview
Coordinates | 7155647.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-fluoro-2-(phenylsulfonyl)thietane 1,1-dioxide |
---|---|
Formula | C9 H9 F O4 S2 |
Calculated formula | C9 H9 F O4 S2 |
SMILES | S1(=O)(=O)C(S(=O)(=O)c2ccccc2)(F)CC1 |
Title of publication | A Greener and Efficient Access to Substituted Four- and Six-membered Sulfur-bearing Heterocycles |
Authors of publication | Parisi, Giovanna; Degennaro, Leonardo; Carlucci, Claudia; de Candia, Modesto; Mastrorilli, Pietro; Roller, Alexander; Holzer, Wolfgang; Altomare, Cosimo Damiano; Pace, Vittorio; Luisi, Renzo |
Journal of publication | Org. Biomol. Chem. |
Year of publication | 2017 |
a | 12.7355 ± 0.0006 Å |
b | 9.6324 ± 0.0004 Å |
c | 9.0837 ± 0.0004 Å |
α | 90° |
β | 102.202 ± 0.001° |
γ | 90° |
Cell volume | 1089.15 ± 0.08 Å3 |
Cell temperature | 130 K |
Ambient diffraction temperature | 130 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0345 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for significantly intense reflections | 0.0872 |
Weighted residual factors for all reflections included in the refinement | 0.0887 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation probe | x-ray |
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/7155647.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.