Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507010
Preview
Coordinates | 1507010.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | MAGYT05 |
---|---|
Formula | C21 H20 O3 S |
Calculated formula | C21 H20 O3 S |
SMILES | S(=O)(=O)(c1ccccc1)C1=C(O)C=C(CC(C=C1)c1ccccc1)C |
Title of publication | Chemoselective cyclizations of divinyl ketones to cyclohexenones mediated by Lewis acid and base. |
Authors of publication | Magomedov, Nabi A.; Ruggiero, Piero L.; Tang, Yuchen |
Journal of publication | Organic letters |
Year of publication | 2004 |
Journal volume | 6 |
Journal issue | 19 |
Pages of publication | 3373 - 3375 |
a | 8.3304 ± 0.0002 Å |
b | 9.7389 ± 0.0003 Å |
c | 11.381 ± 0.0003 Å |
α | 75.956 ± 0.001° |
β | 88.214 ± 0.001° |
γ | 83.302 ± 0.001° |
Cell volume | 889.61 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.058 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.1447 |
Weighted residual factors for all reflections included in the refinement | 0.1468 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
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/1507010.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.