Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7204352
Preview
Coordinates | 7204352.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H18 N2 O2 |
---|---|
Calculated formula | C12 H18 N2 O2 |
SMILES | O1N2[C@@]3(CCC[C@H]1[C@H]3C#N)CCC[C@H]2CO |
Title of publication | Nitrone dipolar cycloaddition routes to piperidines and indolizidines. Part 9. Formal synthesis of (‒)-pinidine and total synthesis of (‒)-histrionicotoxin, (+)-histrionicotoxin and (‒)-histrionicotoxin 235A |
Authors of publication | Davison, Edwin C.; Fox, Martin E.; Holmes, Andrew B.; Roughley, Stephen D.; Smith, Catherine J.; Williams, Geoffrey M.; Davies, John E.; Raithby, Paul R.; Adams, Joseph P.; Forbes, Ian T.; Press, Neil J.; Thompson, Mervyn J. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 2002 |
Journal issue | 12 |
Pages of publication | 1494 - 1514 |
a | 6.949 ± 0.002 Å |
b | 14.011 ± 0.004 Å |
c | 12.055 ± 0.003 Å |
α | 90° |
β | 93.6 ± 0.02° |
γ | 90° |
Cell volume | 1171.4 ± 0.6 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0719 |
Residual factor for significantly intense reflections | 0.0647 |
Weighted residual factors for significantly intense reflections | 0.1493 |
Weighted residual factors for all reflections included in the refinement | 0.1552 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.273 |
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/7204352.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.