Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529262
Preview
Coordinates | 1529262.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H23 N O2 |
---|---|
Calculated formula | C22 H23 N O2 |
SMILES | O(C1=C(CCC1(c1c[nH]c2c1cc(OC)cc2)C)c1ccccc1)C |
Title of publication | Cooperative benzylic‒oxyallylic stabilized cations: regioselective construction of α-quaternary centers in ketone-derived compounds |
Authors of publication | Dange, Nitin S.; Stepherson, Jacob R.; Ayala, Caitlan E.; Fronczek, Frank R.; Kartika, Rendy |
Journal of publication | Chem. Sci. |
Year of publication | 2015 |
Journal volume | 6 |
Journal issue | 11 |
Pages of publication | 6312 |
a | 14.0542 ± 0.001 Å |
b | 15.9871 ± 0.0011 Å |
c | 7.7187 ± 0.0004 Å |
α | 90° |
β | 91.974 ± 0.004° |
γ | 90° |
Cell volume | 1733.25 ± 0.19 Å3 |
Cell temperature | 90 ± 0.5 K |
Ambient diffraction temperature | 90 ± 0.5 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0915 |
Residual factor for significantly intense reflections | 0.0723 |
Weighted residual factors for significantly intense reflections | 0.1985 |
Weighted residual factors for all reflections included in the refinement | 0.2098 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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/1529262.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.