Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555069
Preview
Coordinates | 1555069.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H20 Cl F3 O2 |
---|---|
Calculated formula | C24 H20 Cl F3 O2 |
SMILES | Clc1ccc([C@H]2c3c(cc(OC)c(OC)c3)[C@@](c3ccccc3)(C(F)(F)F)C2)cc1.Clc1ccc([C@@H]2c3c(cc(OC)c(OC)c3)[C@](c3ccccc3)(C(F)(F)F)C2)cc1 |
Title of publication | TfOH-promoted transformation of TMS-ethers of diarylsubstituted CF3-allyl alcohols with arenes into CF3-indanes |
Authors of publication | Zerov, Aleksey V.; Bulova, Anastasia A.; Khoroshilova, Olesya V.; Vasilyev, Aleksander V. |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 18 |
Pages of publication | 3264 |
a | 9.0216 ± 0.0004 Å |
b | 9.9831 ± 0.0004 Å |
c | 11.9107 ± 0.0005 Å |
α | 77.527 ± 0.004° |
β | 82.086 ± 0.004° |
γ | 74.544 ± 0.004° |
Cell volume | 1005.86 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0419 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.0981 |
Weighted residual factors for all reflections included in the refinement | 0.1008 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1555069.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.