Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029455
Preview
Coordinates | 4029455.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H48 Br N3 O10 |
---|---|
Calculated formula | C34 H48 Br N3 O10 |
SMILES | [C@@]12([C@@H](C[C@H](CC1)N2C(=O)c1ccc(cc1)Br)C(=O)N1[C@]2([C@@H](C[C@@H]1CC2)C(=O)N1[C@]2([C@@H](C[C@@H]1CC2)C(=O)O)COC)COC)COC.O.O |
Title of publication | Robust trans-Amide Helical Structure of Oligomers of Bicyclic Mimics of β-Proline: Impact of Positional Switching of Bridgehead Substituent on Amide cis-trans Equilibrium. |
Authors of publication | Wang, Siyuan; Otani, Yuko; Liu, Xin; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 11 |
Pages of publication | 5287 - 5300 |
a | 10.0129 ± 0.0019 Å |
b | 17.402 ± 0.003 Å |
c | 20.03 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3490.1 ± 1.1 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
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 | 0.0226 |
Residual factor for significantly intense reflections | 0.0205 |
Weighted residual factors for significantly intense reflections | 0.054 |
Weighted residual factors for all reflections included in the refinement | 0.0546 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
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/4029455.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.