Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028623
Preview
Coordinates | 4028623.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H26 Br N3 O6 |
---|---|
Calculated formula | C20 H26 Br N3 O6 |
SMILES | Brc1ccc(cc1)[C@]1(N(N(C=N1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC |
Title of publication | Cinchona Alkaloid Squaramide Catalyzed Enantioselective Hydrazination/Cyclization Cascade Reaction of α-Isocyanoacetates and Azodicarboxylates: Synthesis of Optically Active 1,2,4-Triazolines |
Authors of publication | Mei-Xin Zhao; Hong-Lei Bi; Hao Zhou; Hui Yang; Min Shi |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 9377 - 9382 |
a | 6.0255 ± 0.0003 Å |
b | 16.0531 ± 0.0009 Å |
c | 11.7146 ± 0.0006 Å |
α | 90° |
β | 90.119 ± 0.002° |
γ | 90° |
Cell volume | 1133.13 ± 0.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0671 |
Residual factor for significantly intense reflections | 0.0577 |
Weighted residual factors for significantly intense reflections | 0.152 |
Weighted residual factors for all reflections included in the refinement | 0.1613 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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/4028623.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.