Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032190
Preview
Coordinates | 4032190.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H31 N O6 S |
---|---|
Calculated formula | C31 H31 N O6 S |
SMILES | S(=O)(=O)(N1C[C@@]2([C@@]3(O[C@]3(c3ccccc3)C3(CCOCC3)C2)c2c1cccc2)C(=O)OC)c1ccc(C)cc1.S(=O)(=O)(N1C[C@]2([C@]3(O[C@@]3(c3ccccc3)C3(CCOCC3)C2)c2c1cccc2)C(=O)OC)c1ccc(C)cc1 |
Title of publication | Cycloalkylation of C(sp(3))-H Bond with Neighboring Carboxylic Acid as Traceless Activating Group. |
Authors of publication | Lv, Leiyang; Li, Zhiping |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 5 |
Pages of publication | 2689 - 2702 |
a | 9.794 ± 0.002 Å |
b | 16.232 ± 0.002 Å |
c | 17.356 ± 0.003 Å |
α | 90° |
β | 105.695 ± 0.011° |
γ | 90° |
Cell volume | 2656.3 ± 0.8 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0257 |
Residual factor for significantly intense reflections | 0.0251 |
Weighted residual factors for significantly intense reflections | 0.0681 |
Weighted residual factors for all reflections included in the refinement | 0.0686 |
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/4032190.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.