Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030001
Preview
Coordinates | 4030001.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H30 O3 |
---|---|
Calculated formula | C21 H30 O3 |
SMILES | C1(=O)[C@@H](CC=CC[C@H]([C@@H](c2ccc(cc2)OC)O1)C(C)C)C(C)C |
Title of publication | Conception and Evolution of Stereocontrolled Strategies toward Functionalized 8-Aryloctanoic Acids Related to the Total Synthesis of Aliskiren. |
Authors of publication | Hanessian, Stephen; Chénard, Etienne; Guesné, Sébastien; Cusson, Jean-Philippe |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 20 |
Pages of publication | 9531 - 9545 |
a | 9.636 ± 0.00009 Å |
b | 9.3346 ± 0.00009 Å |
c | 10.4933 ± 0.0001 Å |
α | 90° |
β | 100.023 ± 0.0003° |
γ | 90° |
Cell volume | 929.448 ± 0.015 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0278 |
Residual factor for significantly intense reflections | 0.0276 |
Weighted residual factors for significantly intense reflections | 0.0729 |
Weighted residual factors for all reflections included in the refinement | 0.0731 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 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/4030001.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.