Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026601
Preview
Coordinates | 4026601.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (4S,4aS,10bR)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo [f]isothiochromene |
---|---|
Formula | C19 H19 F S |
Calculated formula | C19 H19 F S |
SMILES | c12ccccc1[C@@H]1[C@@H](CC2)[C@H](c2ccccc2F)SCC1.c12ccccc1[C@H]1[C@H](CC2)[C@@H](c2ccccc2F)SCC1 |
Title of publication | Tandem Prins/Friedel-Crafts Cyclization for Stereoselective Synthesis of Heterotricyclic Systems |
Authors of publication | B. V. Subba Reddy; Prashant Borkar; J. S. Yadav; B. Sridhar; René Grée |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 7677 - 7690 |
a | 12.988 ± 0.002 Å |
b | 9.8609 ± 0.0015 Å |
c | 13.352 ± 0.002 Å |
α | 90° |
β | 116.27 ± 0.002° |
γ | 90° |
Cell volume | 1533.4 ± 0.4 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0471 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.104 |
Weighted residual factors for all reflections included in the refinement | 0.1106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/4026601.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.