Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7156063
Preview
Coordinates | 7156063.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (E)-2-chloro-3-(2,3-dihydrobenzofuran-2-yl)-1-phenylprop-2-en-1-one |
---|---|
Formula | C17 H11 Cl O2 |
Calculated formula | C17 H11 Cl O2 |
SMILES | C(=C(\Cl)C(=O)c1ccccc1)/c1oc2c(c1)cccc2 |
Title of publication | E-Z isomerization in Suzuki cross-couplings of haloenones: ligand effects and evidence for a separate catalytic cycle. |
Authors of publication | Chehal, Navneet K.; Budzelaar, Peter H. M.; Hultin, Philip G. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 7 |
Pages of publication | 1134 - 1143 |
a | 8.087 ± 0.004 Å |
b | 6.124 ± 0.004 Å |
c | 13.998 ± 0.007 Å |
α | 90° |
β | 91.49 ± 0.009° |
γ | 90° |
Cell volume | 693 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0395 |
Residual factor for significantly intense reflections | 0.0328 |
Weighted residual factors for significantly intense reflections | 0.0829 |
Weighted residual factors for all reflections included in the refinement | 0.0866 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
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/7156063.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.