Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7106814
Preview
Coordinates | 7106814.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2-(2-methylphenylthio)-3-methyl-2-cyclohexenone |
---|---|
Chemical name | 2-(2-methylphenylthio)-3-methyl-2-cyclohexenone |
Formula | C14 H16 O S |
Calculated formula | C14 H16 O S |
SMILES | S(C1=C(CCCC1=O)C)c1c(C)cccc1 |
Title of publication | Controlling stereoselectivity of solid-state photoreactions by co-crystal formation |
Authors of publication | Ryo Sekiya; Reiko Kuroda |
Journal of publication | Chem.Commun. |
Year of publication | 2011 |
Journal volume | 47 |
Pages of publication | 10097 |
a | 7.923 ± 0.0016 Å |
b | 10.418 ± 0.002 Å |
c | 15.473 ± 0.003 Å |
α | 91.07 ± 0.03° |
β | 102.32 ± 0.03° |
γ | 104.43 ± 0.03° |
Cell volume | 1204.9 ± 0.5 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 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 | 0.0488 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.1066 |
Weighted residual factors for all reflections included in the refinement | 0.1133 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/7106814.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.