Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110090
Preview
Coordinates | 4110090.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (4aS)-(E)-2-(4a-methyl-3,4,4a,5,6,7,8,9-octahydrobenzo[7]annulen-2- ylidene)hydrazinecarbothioamide |
---|---|
Formula | C13 H21 N3 S |
Calculated formula | C13 H21 N3 S |
SMILES | C1=C2[C@](CC/C1=N\NC(=S)N)(CCCCC2)C |
Title of publication | Highly Enantioselective [2+2]-Cycloaddition Reactions Catalyzed by a Chiral Aluminum Bromide Complex |
Authors of publication | Eda Canales; E. J. Corey |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 12686 - 12687 |
a | 8.3944 ± 0.0002 Å |
b | 8.0872 ± 0.0001 Å |
c | 10.3921 ± 0.0002 Å |
α | 90° |
β | 90.616 ± 0.001° |
γ | 90° |
Cell volume | 705.45 ± 0.02 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 | 0.0333 |
Residual factor for significantly intense reflections | 0.0297 |
Weighted residual factors for significantly intense reflections | 0.0761 |
Weighted residual factors for all reflections included in the refinement | 0.0788 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 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/4110090.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.