Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031954
Preview
Coordinates | 4031954.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H9 Br O3 |
---|---|
Calculated formula | C12 H9 Br O3 |
SMILES | Brc1ccc(cc1)C(=O)[C@@H]1OC=CC(=O)C1 |
Title of publication | Copper-Catalyzed Enantioselective Hetero-Diels-Alder Reaction of Danishefsky's Diene with Glyoxals. |
Authors of publication | Li, Yanan; Hu, Yanbin; Zhang, Sheng; Sun, Jianan; Li, Lijun; Zha, Zhenggen; Wang, Zhiyong |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 7 |
Pages of publication | 2993 - 2999 |
a | 5.304 ± 0.0003 Å |
b | 6.0907 ± 0.0003 Å |
c | 16.9947 ± 0.001 Å |
α | 90° |
β | 91.708 ± 0.005° |
γ | 90° |
Cell volume | 548.77 ± 0.05 Å3 |
Cell temperature | 290 ± 2 K |
Ambient diffraction temperature | 290 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0667 |
Residual factor for significantly intense reflections | 0.0661 |
Weighted residual factors for significantly intense reflections | 0.1676 |
Weighted residual factors for all reflections included in the refinement | 0.1681 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/4031954.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.