Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032192
Preview
Coordinates | 4032192.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H18 N2 O3 |
---|---|
Calculated formula | C17 H18 N2 O3 |
SMILES | O(Cc1ccccc1)C(=O)N1C(=O)N[C@H]2C[C@@H]3CC[C@]12C=C3 |
Title of publication | Synthesis of Enantiopure 1,2-Diaminobicyclo[2.2.2]octane Derivatives, C1-Symmetric Chiral 1,2-Diamines with a Rigid Bicyclic Backbone. |
Authors of publication | Milbeo, Pierre; Moulat, Laure; Didierjean, Claude; Aubert, Emmanuel; Martinez, Jean; Calmès, Monique |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
a | 6.2759 ± 0.0002 Å |
b | 9.9429 ± 0.0003 Å |
c | 23.3483 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1456.95 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0434 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.0983 |
Weighted residual factors for all reflections included in the refinement | 0.103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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/4032192.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.