Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029118
Preview
Coordinates | 4029118.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H31 Cl N2 O6 |
---|---|
Calculated formula | C24 H31 Cl N2 O6 |
SMILES | N1c2c(c3nc(cc(c3cc2[C@@H](C[C@@H]1C(=O)OC)OCC(C)C)OCC(C)C)C(=O)OC)Cl.N1c2c(c3nc(cc(c3cc2[C@H](C[C@H]1C(=O)OC)OCC(C)C)OCC(C)C)C(=O)OC)Cl |
Title of publication | Synthesis of 1,8-diazaanthracenes as building blocks for internally functionalized aromatic oligoamide foldamers. |
Authors of publication | Singleton, Michael L.; Castellucci, Nicola; Massip, Stéphane; Kauffmann, Brice; Ferrand, Yann; Huc, Ivan |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 5 |
Pages of publication | 2115 - 2122 |
a | 12.563 ± 0.0008 Å |
b | 21.5829 ± 0.0013 Å |
c | 9.2102 ± 0.0006 Å |
α | 90° |
β | 106.995 ± 0.005° |
γ | 90° |
Cell volume | 2388.3 ± 0.3 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0634 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for significantly intense reflections | 0.14 |
Weighted residual factors for all reflections included in the refinement | 0.1421 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 1.5418 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/4029118.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.