Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121832
Preview
Coordinates | 4121832.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H27 Br O4 |
---|---|
Calculated formula | C30 H27 Br O4 |
SMILES | Brc1ccc(/C=C2/[C@]3([C@@H](C(C2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3)C)cc1 |
Title of publication | Enantioselective Cycloisomerization of 1,6-Enynes to Bicyclo[3.1.0]hexanes Catalyzed by Rhodium and Benzoic Acid. |
Authors of publication | Masutomi, Koji; Noguchi, Keiichi; Tanaka, Ken |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 21 |
Pages of publication | 7627 - 7630 |
a | 7.2753 ± 0.0001 Å |
b | 7.7473 ± 0.0001 Å |
c | 22.6981 ± 0.0004 Å |
α | 90° |
β | 94.037 ± 0.001° |
γ | 90° |
Cell volume | 1276.18 ± 0.03 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 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 | 0.0309 |
Residual factor for significantly intense reflections | 0.0297 |
Weighted residual factors for significantly intense reflections | 0.075 |
Weighted residual factors for all reflections included in the refinement | 0.0772 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54187 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/4121832.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.