Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502225
Preview
Coordinates | 1502225.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 11018c |
---|---|
Formula | C16 H20 N2 O4 S |
Calculated formula | C16 H20 N2 O4 S |
SMILES | N1([C@@H]2C=C(CC[C@@H]2CCC1)C)S(=O)(=O)c1ccc(cc1)N(=O)=O.N1([C@H]2C=C(CC[C@H]2CCC1)C)S(=O)(=O)c1ccc(cc1)N(=O)=O |
Title of publication | Oppolzer-type intramolecular Diels-Alder cycloadditions via isomerizations of allenamides. |
Authors of publication | Feltenberger, John B.; Hsung, Richard P. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 12 |
Pages of publication | 3114 - 3117 |
a | 6.886 ± 0.002 Å |
b | 9.127 ± 0.003 Å |
c | 12.929 ± 0.004 Å |
α | 89.976 ± 0.004° |
β | 88.253 ± 0.004° |
γ | 75.849 ± 0.004° |
Cell volume | 787.5 ± 0.4 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0516 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.1195 |
Weighted residual factors for all reflections included in the refinement | 0.1252 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
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/1502225.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.