Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033319
Preview
Coordinates | 4033319.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H22 O4 |
---|---|
Calculated formula | C25 H22 O4 |
SMILES | O(C[C@H]1c2ccccc2CC[C@H]1OC(=O)c1ccccc1)C(=O)c1ccccc1.O(C[C@@H]1c2ccccc2CC[C@@H]1OC(=O)c1ccccc1)C(=O)c1ccccc1 |
Title of publication | Enantioselective C-C Bond Formation during the Oxidation of 5-Phenylpent-2-enyl Carboxylates with Hypervalent Iodine(III). |
Authors of publication | Shimogaki, Mio; Fujita, Morifumi; Sugimura, Takashi |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 22 |
Pages of publication | 11836 - 11840 |
a | 14.2906 ± 0.0007 Å |
b | 5.9928 ± 0.0004 Å |
c | 22.8149 ± 0.0012 Å |
α | 90° |
β | 93.389 ± 0.007° |
γ | 90° |
Cell volume | 1950.47 ± 0.19 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0874 |
Residual factor for significantly intense reflections | 0.0572 |
Weighted residual factors for significantly intense reflections | 0.1348 |
Weighted residual factors for all reflections included in the refinement | 0.1455 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
Diffraction radiation wavelength | 0.71075 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/4033319.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.