Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029272
Preview
Coordinates | 4029272.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H20 N2 O2 |
---|---|
Calculated formula | C16 H20 N2 O2 |
SMILES | O1CCOC21CCN([C@H](C2)C#N)[C@H](C)c1ccccc1 |
Title of publication | Electrochemical Access to 8-(1-Phenyl-ethyl)-1,4-dioxa-8-aza-spiro[4.5]decane-7-carbonitrile. Application to the Asymmetric Syntheses of (+)-Myrtine and Alkaloid (+)-241D. |
Authors of publication | Vu, Van Ha; Louafi, Fadila; Girard, Nicolas; Marion, Ronan; Roisnel, Thierry; Dorcet, Vincent; Hurvois, Jean-Pierre |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 8 |
Pages of publication | 3358 - 3373 |
a | 8.9941 ± 0.0007 Å |
b | 7.718 ± 0.0005 Å |
c | 10.8751 ± 0.0009 Å |
α | 90° |
β | 101.498 ± 0.003° |
γ | 90° |
Cell volume | 739.76 ± 0.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0401 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.0841 |
Weighted residual factors for all reflections included in the refinement | 0.0862 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation probe | x-ray |
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/4029272.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.