Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029627
Preview
Coordinates | 4029627.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H29 N5 O7 |
---|---|
Calculated formula | C23 H29 N5 O7 |
SMILES | C(c1ccccc1)OC(=O)c1cn(C[C@H]2[C@H](C)OC(=O)N2C(=O)[C@H](C)NC(=O)OC(C)(C)C)nn1 |
Title of publication | α,ε-Hybrid Foldamers with 1,2,3-Triazole Rings: Order versus Disorder. |
Authors of publication | Milli, Lorenzo; Larocca, Michele; Tedesco, Mattia; Castellucci, Nicola; Ghibaudi, Elena; Cornia, Andrea; Calvaresi, Matteo; Zerbetto, Francesco; Tomasini, Claudia |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 13 |
Pages of publication | 5958 - 5969 |
a | 6.3618 ± 0.0004 Å |
b | 14.8963 ± 0.0013 Å |
c | 26.543 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2515.4 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0972 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.0759 |
Weighted residual factors for all reflections included in the refinement | 0.0873 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
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/4029627.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.