Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028684
Preview
Coordinates | 4028684.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H8 Br2 O3 |
---|---|
Calculated formula | C9 H8 Br2 O3 |
SMILES | BrC1=C(Br)[C@]2(O[C@H](C=C2CO)C1=O)C |
Title of publication | Stereodivergent Resolution of Oxabicyclic Ketones: Preparation of Key Intermediates for Platensimycin and Other Natural Products |
Authors of publication | Michael D. VanHeyst; E. Zachary Oblak; Dennis L. Wright |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 10555 - 10559 |
a | 6.965 ± 0.0003 Å |
b | 8.1765 ± 0.0003 Å |
c | 8.7646 ± 0.0003 Å |
α | 90° |
β | 99.001 ± 0.001° |
γ | 90° |
Cell volume | 492.99 ± 0.03 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.044 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.1144 |
Weighted residual factors for all reflections included in the refinement | 0.1144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
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/4028684.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.