Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028786
Preview
Coordinates | 4028786.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H33 N3 O4 |
---|---|
Calculated formula | C24 H33 N3 O4 |
SMILES | O=C(OC(C)(C)C)N=C1N(C[C@@H]2[C@H](N1C(=O)OC(C)(C)C)C=CC2)Cc1ccccc1.O=C(OC(C)(C)C)N=C1N(C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C=CC2)Cc1ccccc1 |
Title of publication | Structure-Reactivity Relationships of Zwitterionic 1,3-Diaza-Claisen Rearrangements |
Authors of publication | Rachel Aranha Potter; Amy M. Bowser; Yanbo Yang; José S. Madalengoitia; Joseph W. Ziller |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 11772 - 11782 |
a | 9.784 ± 0.0003 Å |
b | 11.1537 ± 0.0003 Å |
c | 11.4846 ± 0.0003 Å |
α | 90.8517 ± 0.0003° |
β | 98.4236 ± 0.0003° |
γ | 112.35 ± 0.0003° |
Cell volume | 1143.22 ± 0.06 Å3 |
Cell temperature | 98 ± 2 K |
Ambient diffraction temperature | 98 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0378 |
Residual factor for significantly intense reflections | 0.0353 |
Weighted residual factors for significantly intense reflections | 0.0904 |
Weighted residual factors for all reflections included in the refinement | 0.0928 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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/4028786.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.